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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 17:52:37 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.10064771 Isotope 1
5 : 0.00000000 0.00000000 -1.89935229 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8993522931
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.566650 0.000000 1.000000 0.000000
IC 17.566650 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28769.23 MHz ( 0.959638 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.40906790 1.03974682 3.46822206
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 0.55 seconds
Total CPU time used in HERMIT: 0.59 seconds
Total wall time used in HERMIT: 0.15 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
-26.383522 -7.697255 -1.662777 -0.796894 -0.423548
-0.221104
Huckel EWMO eigenvalues for symmetry : 2
-0.749109 -0.290791
Huckel EWMO eigenvalues for symmetry : 3
-0.749109 -0.290791
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:52:37 2019
Host name : nazare020.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 0.20 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.982109928 1.51D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.990670
@ MULPOP B 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.077058209 6.35D-01 -9.49D-02 5 1 1 0
Virial theorem: -V/T = 2.011489
@ MULPOP B 0.34; F -0.34;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.093013470 1.72D-01 -1.60D-02 5 1 1 0
Virial theorem: -V/T = 2.001607
@ MULPOP B 0.40; F -0.40;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.095390646 5.06D-02 -2.38D-03 5 1 1 0
Virial theorem: -V/T = 2.003500
@ MULPOP B 0.38; F -0.38;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.095881983 2.03D-02 -4.91D-04 5 1 1 0
Virial theorem: -V/T = 2.003417
@ MULPOP B 0.38; F -0.38;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.095981846 3.79D-03 -9.99D-05 5 1 1 0
Virial theorem: -V/T = 2.003403
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 7 -124.095984566 4.90D-04 -2.72D-06 5 1 1 0
Virial theorem: -V/T = 2.003421
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 8 -124.095984608 6.14D-05 -4.24D-08 5 1 1 0
Virial theorem: -V/T = 2.003418
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 9 -124.095984609 7.62D-06 -4.68D-10 5 1 1 0
Virial theorem: -V/T = 2.003419
@ MULPOP B 0.38; F -0.38;
-----------------------------------------------------------------------------
@ 10 -124.095984609 9.08D-07 -3.64D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.095984608888 9.08D-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 -26.29381277 -7.78082512 -1.55359823 -0.72123319 -0.44602705
0.16069435 0.19261028 0.38994954 0.52879730 0.64595459
0.78354557 1.00618295 1.14948232 1.61255629 1.81851044
1.94391016 1.99494487 2.41667179 2.48093515 2.68602998
3.11641800 3.65856756 4.07881750 5.03624062 5.68349600
2 B1 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031
1.14804741 1.80879834 1.88187116 2.09329758 2.41453517
2.97632469 4.08658512 7.40586354 7.51858027 9.09380529
9.18255041
3 B2 -0.63494872 0.04755741 0.28929516 0.61142332 1.02074031
1.14804741 1.80879834 1.88187116 2.09329758 2.41453517
2.97632469 4.08658512 7.40586354 7.51858027 9.09380529
9.18255041
4 A2 0.52879730 1.81851044 1.99494487 2.41667179 7.42241864
8.90268823
E(LUMO) : 0.04755741 au (symmetry 2)
- E(HOMO) : -0.44602705 au (symmetry 1)
------------------------------------------
gap : 0.49358445 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.351 0.071
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.095984608888
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -139.095984608888
@ Final gradient norm: 0.000000907611
Date and time (Linux) : Wed Oct 9 17:52:37 2019
Host name : nazare020.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 B :s 0.0002 0.9981 -0.0090 0.0117 -0.0060 -0.0023 0.0003
2 B :s 0.0006 -0.0082 0.0938 -0.4906 -0.8407 -0.1741 -0.4111
3 B :s 0.0000 0.0026 -0.0040 -0.0143 -0.0082 0.2196 -1.0820
4 B :s -0.0000 -0.0015 -0.0175 0.1583 -0.0647 -1.1976 4.6347
5 B :pz -0.0005 0.0103 0.1066 -0.2583 0.4700 -0.6226 0.0278
6 B :pz 0.0017 -0.0087 -0.0326 0.0641 -0.0297 0.6247 0.2892
7 B :pz 0.0005 -0.0032 -0.0301 0.1065 -0.0863 -0.9850 -0.3964
8 B :dxx 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515
9 B :dyy 0.0000 0.0005 -0.0038 0.0044 -0.0064 0.0247 -0.1515
10 B :dzz -0.0000 0.0008 0.0098 -0.0219 0.0134 0.0371 -0.1366
11 B :dxx -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099
12 B :dyy -0.0000 0.0015 -0.0057 -0.0039 -0.0036 0.1522 -0.8099
13 B :dzz 0.0005 0.0007 0.0041 -0.0140 0.0145 0.1723 -0.8435
14 B :fxxz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204
15 B :fyyz -0.0001 0.0001 -0.0006 0.0006 -0.0013 -0.0476 -0.0204
16 B :fzzz -0.0001 0.0000 0.0043 -0.0070 0.0013 -0.0461 -0.0173
17 F :s 0.9948 0.0001 -0.0067 0.0024 0.0008 0.0075 -0.0019
18 F :s -0.0179 0.0011 0.9405 0.1828 0.0581 0.2575 -0.0183
19 F :s 0.0064 -0.0004 0.0028 -0.0023 -0.0013 -0.0925 0.0082
20 F :s -0.0008 0.0026 -0.0082 0.0825 0.0244 0.8226 0.0043
21 F :pz -0.0015 -0.0007 -0.0402 0.7792 -0.3613 -0.1895 -0.1290
22 F :pz 0.0003 -0.0002 -0.0149 0.0003 0.0034 -0.0213 0.0657
23 F :pz 0.0013 -0.0010 0.0072 -0.0061 -0.0305 -0.0676 -0.0989
27 F :dxx 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113
28 F :dyy 0.0027 -0.0002 0.0019 -0.0001 -0.0021 -0.0745 0.0113
29 F :dzz 0.0026 -0.0003 0.0063 -0.0142 0.0028 -0.0643 -0.0076
Orbital 8 9 10 11 12 13 14
1 B :s -0.0135 0.0000 -0.2386 0.4310 0.1483 -0.0604 0.0974
2 B :s -0.3386 0.0000 -1.2694 2.5740 0.4778 -0.2508 0.4130
3 B :s -0.2345 -0.0000 0.0533 -1.5018 0.1971 -0.0709 0.8050
4 B :s 1.1053 -0.0000 0.1729 3.3152 -1.2685 -0.2857 -1.1626
5 B :pz -0.6044 -0.0000 -0.4439 -0.1489 -0.1622 -3.2589 -3.9066
6 B :pz -1.2119 0.0000 -0.8933 -0.7260 0.1551 4.4409 8.0074
7 B :pz 1.3751 0.0000 0.0263 -0.0354 -0.4734 0.0523 1.2333
8 B :dxx -0.0331 0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931
9 B :dyy -0.0331 -0.0237 -0.0012 -0.2064 -0.0021 0.0195 0.0931
10 B :dzz -0.0230 0.0000 0.0210 -0.2029 0.0975 -0.0955 0.1370
11 B :dxx -0.2643 -0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068
12 B :dyy -0.2643 0.5118 0.3997 -1.2601 0.3569 -0.0112 0.3068
13 B :dzz 0.1138 0.0000 -0.8715 -1.7966 -0.2517 -0.1601 1.6488
14 B :fxxz 0.0637 -0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962
15 B :fyyz 0.0637 0.0057 0.0333 0.0287 0.0004 -0.3045 -0.2962
16 B :fzzz 0.1038 -0.0000 -0.0292 -0.0102 0.0527 -0.3822 -0.4030
17 F :s 0.0132 0.0000 -0.0632 -0.0395 0.0287 -0.0527 0.1966
18 F :s 0.1389 0.0000 0.0705 -0.0281 -0.0145 -0.4544 0.9105
19 F :s 0.1055 -0.0000 0.0534 -0.0155 -0.2894 -0.6580 0.8800
20 F :s -0.8656 -0.0000 1.4494 1.2594 1.6186 3.6599 -7.7468
21 F :pz -0.4623 -0.0000 -0.0998 0.0082 -0.2913 -0.0638 0.0591
22 F :pz 0.0616 0.0000 0.2232 0.1003 -1.1114 0.2629 -0.6869
23 F :pz -0.0148 0.0000 -1.2298 -0.8026 1.3820 -0.6648 2.6652
24 F :dxx 0.0092 -0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554
25 F :dyy 0.0092 0.0013 0.0161 0.0038 -0.0323 -0.0517 0.0554
26 F :dzz 0.0083 -0.0000 0.0027 0.0001 -0.0241 -0.0636 0.0639
27 F :dxx 0.0935 -0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754
28 F :dyy 0.0935 0.0077 0.0076 -0.0378 -0.2053 -0.4841 0.6754
29 F :dzz 0.0463 0.0000 0.0494 0.0070 -0.2085 -0.5140 0.7656
30 F :fxxz -0.0059 0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379
31 F :fyyz -0.0059 -0.0003 -0.0148 -0.0039 0.0729 -0.0149 0.0379
32 F :fzzz -0.0032 0.0000 -0.0159 -0.0062 0.0751 -0.0184 0.0377
Orbital 15
8 B :dxx 0.0428
9 B :dyy -0.0428
11 B :dxx -0.0485
12 B :dyy 0.0485
14 B :fxxz 0.4461
15 B :fyyz -0.4461
27 F :dxx 0.1703
28 F :dyy -0.1703
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305
2 B :px 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266
3 B :px 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514
4 B :dxz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207
5 B :dxz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106
6 B :fxxx 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
7 B :fxyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
8 B :fxzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207
9 F :px -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802
10 F :px 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045
11 F :px -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816
13 F :dxz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713
14 F :fxxx -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
15 F :fxyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
16 F :fxzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052
Orbital 8 9 10 11
1 B :px 0.0000 0.1233 -0.3386 -0.4110
2 B :px 0.0000 0.0478 5.5183 0.3201
3 B :px 0.0000 -0.1563 -0.6181 0.2272
4 B :dxz -0.0000 1.0130 -0.0226 0.2249
5 B :dxz 0.0000 -0.7272 0.1082 0.4142
6 B :fxxx -0.2041 0.0630 -0.8692 -0.0709
7 B :fxyy 0.6123 0.0630 -0.8692 -0.0709
8 B :fxzz -0.0000 -0.4175 -0.7501 0.5413
9 F :px -0.0000 -0.0355 0.0276 -0.1940
10 F :px 0.0000 0.1127 -0.0174 0.3902
11 F :px -0.0000 0.3826 -0.1609 -0.6180
12 F :dxz -0.0000 0.0137 0.0025 0.0021
13 F :dxz -0.0000 0.0606 0.0613 1.1001
14 F :fxxx -0.0007 -0.0135 0.0012 -0.0290
15 F :fxyy 0.0022 -0.0135 0.0012 -0.0290
16 F :fxzz -0.0000 0.0012 -0.0002 -0.0157
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1359 -0.7934 0.2435 -0.1298 0.1282 -4.6336 -0.0305
2 B :py 0.0222 0.2511 1.7909 0.1540 -0.3408 6.9906 -0.2266
3 B :py 0.0098 -0.4408 -1.4219 -0.0974 -0.3758 0.6175 0.0514
4 B :dyz -0.0158 -0.0016 0.0121 0.0480 -0.0333 -0.0145 0.6207
5 B :dyz -0.0290 0.0141 -0.0121 -1.1401 -0.5685 0.0848 -0.4106
6 B :fxxy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
7 B :fyyy 0.0000 -0.0192 -0.1153 -0.0130 0.0263 -0.4804 -0.0720
8 B :fyzz -0.0101 -0.0162 -0.1193 -0.0171 -0.0360 -0.5001 0.4207
9 F :py -0.9317 0.2535 -0.0195 0.2606 -0.2329 -0.0474 -0.2802
10 F :py 0.0009 -0.0536 -0.0405 0.1268 -1.3801 -0.0142 0.1045
11 F :py -0.0334 0.1014 0.0436 0.1653 1.8333 -0.0856 0.1816
13 F :dyz 0.0149 0.0067 -0.0130 -0.0089 0.0379 -0.0143 -0.3713
14 F :fxxy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
15 F :fyyy -0.0001 0.0041 0.0024 -0.0098 0.0948 0.0003 -0.0102
16 F :fyzz -0.0018 0.0038 0.0045 -0.0087 0.0948 0.0011 -0.0052
Orbital 8 9 10 11
1 B :py 0.0000 0.1233 -0.3386 -0.4110
2 B :py 0.0000 0.0478 5.5183 0.3201
3 B :py 0.0000 -0.1563 -0.6181 0.2272
4 B :dyz -0.0000 1.0130 -0.0226 0.2249
5 B :dyz 0.0000 -0.7272 0.1082 0.4142
6 B :fxxy 0.6123 0.0630 -0.8692 -0.0709
7 B :fyyy -0.2041 0.0630 -0.8692 -0.0709
8 B :fyzz -0.0000 -0.4175 -0.7501 0.5413
9 F :py -0.0000 -0.0355 0.0276 -0.1940
10 F :py 0.0000 0.1127 -0.0174 0.3902
11 F :py -0.0000 0.3826 -0.1609 -0.6180
12 F :dyz -0.0000 0.0137 0.0025 0.0021
13 F :dyz -0.0000 0.0606 0.0613 1.1001
14 F :fxxy 0.0022 -0.0135 0.0012 -0.0290
15 F :fyyy -0.0007 -0.0135 0.0012 -0.0290
16 F :fyzz -0.0000 0.0012 -0.0002 -0.0157
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0475 -0.0856 -1.1928 0.0686 0.0097 -0.0083
2 B :dxy -1.0235 0.0969 0.6108 -0.1424 0.0189 0.0459
3 B :fxyz -0.0114 -0.8921 0.0407 -0.4702 0.0792 0.0644
4 F :dxy -0.0025 0.0063 0.0003 -0.0074 -0.0333 1.1613
5 F :dxy -0.0153 -0.3406 0.0525 0.9602 0.0049 -0.5922
6 F :fxyz 0.0006 0.0110 0.0041 0.0035 1.0020 0.0338
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 17:52:37 2019
Host name : nazare020.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 : -124.4556353303987919
Iter. 1: Coupled cluster CC2 energy : -124.4551292030193110
Iter. 2: Coupled cluster CC2 energy : -124.4614606225932647
Iter. 3: Coupled cluster CC2 energy : -124.4648210293312758
Iter. 4: Coupled cluster CC2 energy : -124.4651420970963756
Iter. 5: Coupled cluster CC2 energy : -124.4651782869220824
Iter. 6: Coupled cluster CC2 energy : -124.4652337189294116
Iter. 7: Coupled cluster CC2 energy : -124.4652445719107163
Iter. 8: Coupled cluster CC2 energy : -124.4652399361841759
Iter. 9: Coupled cluster CC2 energy : -124.4652397339604164
Iter. 10: Coupled cluster CC2 energy : -124.4652397867410230
Iter. 11: Coupled cluster CC2 energy : -124.4652396915595887
Iter. 12: Coupled cluster CC2 energy : -124.4652396568045418
Iter. 13: Coupled cluster CC2 energy : -124.4652396268727443
Iter. 14: Coupled cluster CC2 energy : -124.4652396119272879
Iter. 15: Coupled cluster CC2 energy : -124.4652396041684597
CC2 energy converged to within 0.10D-07 is -124.465239604168
Final 2-norm of the CC vector function: 5.79448488D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total MP2 energy: -124.4556353304
Total CC2 energy: -124.4652396042
+--------------------------------------------+
! 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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834172082 7.7121745445
2 0.2909792955 7.9179494075
3 0.3670488582 9.9879075040
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.181822395952523
@@ 1 2 -124.174260308649693
@@ 1 3 -124.098190745979892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0134 %
Double Excitation Contribution : 7.9866 %
||T1||/||T2|| : 3.3943
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 | | 0.655908 |
| 3 3 | 1 1 | 151 | | -0.655906 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.060225 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.060225 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.097166 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.097166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0992 %
Double Excitation Contribution : 9.9008 %
||T1||/||T2|| : 3.0166
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 | | 0.251857 |
| 2 2 | 1 1 | 136 | | 0.616284 |
| 3 3 | 1 1 | 151 | | 0.616259 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093228 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.156753 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.093225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.189841
Printed all double excitations greater than 0.062931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4662 %
Double Excitation Contribution : 4.5338 %
||T1||/||T2|| : 4.5887
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 | | 0.867621 |
| 1 1 | 2 5 | 110 | | 0.246410 |
| 2 2 | 1 1 | 136 | | -0.217861 |
| 3 3 | 1 1 | 151 | | -0.217861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.049421 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.045518 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.049119 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.049120 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.061145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042585
--------------------------
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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2714435994 7.3863560747
2 0.2794194312 7.6033894995
3 0.2819346188 7.6718312340
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.193796004763286
@@ 1 2 -124.185820172918682
@@ 1 3 -124.183304985376381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1475 %
Double Excitation Contribution (+/-): 1.4631 % / 1.3894 %
||T1||/||T2|| : 5.8358
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 | | 0.662471 |
| 3 3 | 1 1 | 151 | | 0.662609 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8577 %
Double Excitation Contribution (+/-): 0.9234 % / 2.2188 %
||T1||/||T2|| : 5.5519
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 | | 0.672413 |
| 3 3 | 1 1 | 151 | | -0.672361 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.082961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1614 %
Double Excitation Contribution (+/-): 0.2844 % / 0.5541 %
||T1||/||T2|| : 10.8744
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 | | 0.857944 |
| 1 1 | 3 5 | 111 | | 0.437988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 3 | 82 55 | (-) 3376 | 0.003678 |
| 1 1 1 1 | 5 1 4 3 | 86 55 | (+) 3710 | 0.004223 |
| 1 1 1 1 | 1 5 4 3 | 82 59 | (-) 3380 | 0.003736 |
| 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | 0.005959 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.011704 |
| 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.008897 |
| 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.011579 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.011748 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.011819 |
| 1 1 1 1 | 5 1 5 4 | 113 82 | (+) 6410 | -0.003765 |
| 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.005291 |
| 1 1 1 1 | 1 2 5 4 | 109 83 | (-) 5969 | -0.004314 |
| 1 1 1 1 | 1 3 5 4 | 109 84 | (-) 5970 | -0.005350 |
| 1 1 1 1 | 5 3 5 4 | 113 84 | (+) 6412 | 0.004420 |
| 1 1 1 1 | 7 3 5 4 | 115 84 | (+) 6639 | -0.003692 |
| 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | -0.004461 |
| 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.005258 |
| 1 1 1 1 | 7 7 5 4 | 115 88 | (-) 6643 | -0.003972 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015803 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.011811 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.007053 |
| 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.007880 |
| 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.004055 |
| 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | -0.004197 |
| 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | 0.005194 |
| 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.006472 |
| 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.003672 |
| 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | 0.006242 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.017876 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.013558 |
| 2 1 2 1 | 2 1 1 4 | 137 82 | (+) 9398 | -0.004052 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.006446 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.007409 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.008106 |
| 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.009000 |
| 2 1 2 1 | 1 3 1 4 | 136 84 | (+) 9264 | 0.012326 |
| 2 1 2 1 | 4 3 1 4 | 139 84 | (-) 9675 | -0.003686 |
| 2 1 2 1 | 1 7 1 4 | 136 88 | (+) 9268 | 0.004094 |
| 2 1 2 1 | 1 7 1 4 | 136 88 | (-) 9268 | -0.003904 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.012207 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.006224 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | (+) 9291 | -0.005066 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | 0.009210 |
| 2 1 2 1 | 2 3 1 5 | 137 111 | (+) 9427 | 0.004389 |
| 2 1 2 1 | 4 3 1 5 | 139 111 | (+) 9702 | -0.004190 |
| 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.005448 |
| 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.004185 |
| 2 1 2 1 | 1 5 1 5 | 136 113 | (-) 9293 | 0.006614 |
| 2 1 2 1 | 1 7 1 5 | 136 115 | (-) 9295 | 0.005447 |
| 2 1 2 1 | 4 7 1 5 | 139 115 | (+) 9706 | -0.004045 |
| 2 1 2 1 | 4 7 1 5 | 139 115 | (-) 9706 | -0.004130 |
| 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | -0.004170 |
| 2 1 2 1 | 1 11 1 5 | 136 119 | (-) 9299 | 0.003933 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.017874 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.013561 |
| 3 1 3 1 | 2 1 1 4 | 152 82 | (+) 11558 | -0.004051 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.006447 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.007409 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.008106 |
| 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.008999 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | (+) 11409 | 0.012321 |
| 3 1 3 1 | 4 3 1 4 | 154 84 | (-) 11865 | -0.003686 |
| 3 1 3 1 | 1 7 1 4 | 151 88 | (+) 11413 | 0.004091 |
| 3 1 3 1 | 1 7 1 4 | 151 88 | (-) 11413 | -0.003901 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.012204 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.006223 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | (+) 11436 | -0.005062 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | 0.009206 |
| 3 1 3 1 | 2 3 1 5 | 152 111 | (+) 11587 | 0.004387 |
| 3 1 3 1 | 4 3 1 5 | 154 111 | (+) 11892 | -0.004190 |
| 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.005448 |
| 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.004185 |
| 3 1 3 1 | 1 5 1 5 | 151 113 | (-) 11438 | 0.006613 |
| 3 1 3 1 | 1 7 1 5 | 151 115 | (-) 11440 | 0.005445 |
| 3 1 3 1 | 4 7 1 5 | 154 115 | (+) 11896 | -0.004045 |
| 3 1 3 1 | 4 7 1 5 | 154 115 | (-) 11896 | -0.004130 |
| 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | -0.004170 |
| 3 1 3 1 | 1 11 1 5 | 151 119 | (-) 11444 | 0.003932 |
| 2 2 2 2 | 3 1 1 1 | 138 136 | (-) 9589 | 0.005300 |
| 2 2 2 2 | 4 1 1 1 | 139 136 | (-) 9727 | -0.005877 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.018192 |
| 3 2 3 2 | 2 1 1 1 | 152 136 | (+) 11612 | -0.004284 |
| 3 2 3 2 | 3 1 1 1 | 153 136 | (-) 11764 | 0.004606 |
| 3 2 3 2 | 4 1 1 1 | 154 136 | (+) 11917 | -0.004160 |
| 3 2 3 2 | 4 1 1 1 | 154 136 | (-) 11917 | -0.005076 |
| 3 2 3 2 | 1 2 1 1 | 151 137 | (+) 11462 | -0.004284 |
| 3 2 3 2 | 1 3 1 1 | 151 138 | (-) 11463 | -0.004603 |
| 3 2 3 2 | 1 4 1 1 | 151 139 | (+) 11464 | -0.004156 |
| 3 2 3 2 | 1 4 1 1 | 151 139 | (-) 11464 | 0.005072 |
| 3 3 3 3 | 3 1 1 1 | 153 151 | (-) 11779 | 0.005295 |
| 3 3 3 3 | 4 1 1 1 | 154 151 | (-) 11932 | -0.005872 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.005976 |
| 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.005441 |
| 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.004530 |
| 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.004323 |
| 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.010045 |
| 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.004005 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.007835 |
| 1 2 2 1 | 4 1 1 5 | 79 61 | (-) 16837 | -0.005124 |
| 4 2 3 1 | 1 1 1 5 | 103 61 | (-) 19009 | -0.005123 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.005976 |
| 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.005441 |
| 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.004530 |
| 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.004323 |
| 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.010045 |
| 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.004005 |
| 4 3 2 1 | 1 1 1 5 | 76 61 | (-) 22492 | -0.005125 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.007834 |
| 1 3 3 1 | 4 1 1 5 | 85 61 | (-) 23212 | 0.005123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.003663
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2151815051 5.8553866091
2 0.4076773046 11.0934637689
3 0.4215584208 11.4711881560
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.250058099108870
@@ 2 2 -124.057562299578251
@@ 2 3 -124.043681183342329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0352 %
Double Excitation Contribution : 3.9648 %
||T1||/||T2|| : 4.9216
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 | | 0.927977 |
| 2 1 | 2 5 | 62 | | -0.222085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.045804 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059578 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.051714 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.046052 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.043284 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.043284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3862 %
Double Excitation Contribution : 7.6138 %
||T1||/||T2|| : 3.4834
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 | | -0.552225 |
| 2 1 | 1 4 | 46 | | 0.728700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055418 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064252 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.065181 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.070314 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.072405 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.059439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4447 %
Double Excitation Contribution : 7.5553 %
||T1||/||T2|| : 3.4980
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 | | 0.767833 |
| 1 2 | 3 1 | 78 | | 0.214758 |
| 2 1 | 1 4 | 46 | | 0.473876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.058390 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.055667 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.101035 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.083707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111951962 3.0257752072
2 0.3667249680 9.9790940046
3 0.4001990759 10.8899708160
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.354044407929223
@@ 2 2 -124.098514636132847
@@ 2 3 -124.065040528223221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5845 %
Double Excitation Contribution (+/-): 0.0996 % / 0.3159 %
||T1||/||T2|| : 15.4809
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 | | 0.934444 |
| 2 1 | 2 5 | 62 | | -0.334555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013143 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.014582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution (+/-): 0.7516 % / 1.8713 %
||T1||/||T2|| : 6.0931
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 | | 0.914465 |
| 2 1 | 2 4 | 47 | | -0.272814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045958 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042845 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045463 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.033716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.6715 % / 1.7380 %
||T1||/||T2|| : 6.3642
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 | | -0.920182 |
| 1 2 | 3 1 | 78 | | -0.290646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033591 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.031078 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.054645 |
| 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.031247 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.042429 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.048693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2151815051 5.8553866091
2 0.4076773046 11.0934637689
3 0.4215584208 11.4711881560
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.250058099108870
@@ 3 2 -124.057562299578251
@@ 3 3 -124.043681183342329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0352 %
Double Excitation Contribution : 3.9648 %
||T1||/||T2|| : 4.9216
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 | | 0.927977 |
| 3 1 | 2 5 | 62 | | -0.222085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.045804 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.051714 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059578 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.043284 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.046052 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.043284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3862 %
Double Excitation Contribution : 7.6138 %
||T1||/||T2|| : 3.4834
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 | | -0.552225 |
| 3 1 | 1 4 | 46 | | 0.728700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055418 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.065181 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064252 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070314 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.059439 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.072405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9280
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4447 %
Double Excitation Contribution : 7.5553 %
||T1||/||T2|| : 3.4980
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 | | 0.767833 |
| 1 3 | 3 1 | 84 | | 0.214758 |
| 3 1 | 1 4 | 46 | | 0.473876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.058390 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.083707 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.101035 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.055667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
*******************************************************************************
--------------------------
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. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1111951962 3.0257752072
2 0.3667249680 9.9790940046
3 0.4001990759 10.8899708160
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.354044407929223
@@ 3 2 -124.098514636132862
@@ 3 3 -124.065040528223221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5845 %
Double Excitation Contribution (+/-): 0.0996 % / 0.3159 %
||T1||/||T2|| : 15.4809
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 | | 0.934444 |
| 3 1 | 2 5 | 62 | | -0.334555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013143 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.014582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution (+/-): 0.7516 % / 1.8713 %
||T1||/||T2|| : 6.0931
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 | | 0.914465 |
| 3 1 | 2 4 | 47 | | -0.272814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045463 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045958 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.033716 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5905 %
Double Excitation Contribution (+/-): 0.6715 % / 1.7380 %
||T1||/||T2|| : 6.3642
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 | | -0.920182 |
| 1 3 | 3 1 | 84 | | -0.290646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033591 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.048693 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.054645 |
| 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.031247 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.031078 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.042429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834178559 7.7121921691
2 0.2848039821 7.7499105802
3 0.5650183944 15.3749326159
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.181821748258159
@@ 4 2 -124.180435622112583
@@ 4 3 -123.900221209763444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2376 %
Double Excitation Contribution : 9.7624 %
||T1||/||T2|| : 3.0403
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 | | 0.649419 |
| 3 2 | 1 1 | 31 | | 0.649674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092443 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.092410 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.100005 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.189987
Printed all double excitations greater than 0.062490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8926 %
Double Excitation Contribution : 9.1074 %
||T1||/||T2|| : 3.1591
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 | | -0.651933 |
| 3 2 | 1 1 | 31 | | 0.651977 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088841 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.088835 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.088835 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.190675
Printed all double excitations greater than 0.060357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2961 %
Double Excitation Contribution : 9.7039 %
||T1||/||T2|| : 3.0504
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 | | 0.648042 |
| 3 2 | 2 1 | 32 | | 0.647935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.097058 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.097039 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.088409 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.088426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.190049
Printed all double excitations greater than 0.062302
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2794206008 7.6034213244
2 0.2843020878 7.7362533426
3 0.5659316873 15.3997845799
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.185819003374775
@@ 4 2 -124.180937516377483
@@ 4 3 -123.899307916863293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8578 %
Double Excitation Contribution (+/-): 0.9234 % / 2.2188 %
||T1||/||T2|| : 5.5520
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 | | 0.672393 |
| 3 2 | 1 1 | 31 | | 0.672375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039510 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039511 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.043448 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6095 %
Double Excitation Contribution (+/-): 0.9493 % / 2.4413 %
||T1||/||T2|| : 5.3380
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 | | 0.672364 |
| 3 2 | 1 1 | 31 | | -0.672361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.041838 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041837 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049716 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.049716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3041 %
Double Excitation Contribution (+/-): 1.1899 % / 2.5060 %
||T1||/||T2|| : 5.1046
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 | | 0.670427 |
| 3 2 | 2 1 | 32 | | 0.670092 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.038553 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.049509 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.049481 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.045017 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.038574 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.045043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196269
Printed all double excitations greater than 0.038450
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 : -124.4652396041684597
Iter. 1: Coupled cluster CCSD energy : -124.4544082450906473
Iter. 2: Coupled cluster CCSD energy : -124.4630569716626383
Iter. 3: Coupled cluster CCSD energy : -124.4681773315724627
Iter. 4: Coupled cluster CCSD energy : -124.4674984787555161
Iter. 5: Coupled cluster CCSD energy : -124.4675888897507292
Iter. 6: Coupled cluster CCSD energy : -124.4674924068676489
Iter. 7: Coupled cluster CCSD energy : -124.4674657374372941
Iter. 8: Coupled cluster CCSD energy : -124.4674624077671012
Iter. 9: Coupled cluster CCSD energy : -124.4674634235453112
Iter. 10: Coupled cluster CCSD energy : -124.4674624249834380
Iter. 11: Coupled cluster CCSD energy : -124.4674626687310308
Iter. 12: Coupled cluster CCSD energy : -124.4674625379863784
Iter. 13: Coupled cluster CCSD energy : -124.4674625362247440
CCSD energy converged to within 0.10D-07 is -124.467462536225
Final 2-norm of the CC vector function: 1.51723287D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4652396042
Total CCSD energy: -124.4674625362
+--------------------------------------------+
! 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 0.3070453923 8.3551301409
2 0.3299928234 8.9795615045
3 0.3805069841 10.3541217376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160417143881702
@@ 1 2 -124.137469712809306
@@ 1 3 -124.086955552173592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7158 %
Double Excitation Contribution : 8.2842 %
||T1||/||T2|| : 3.3273
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 | | 0.654606 |
| 3 3 | 1 1 | 151 | | -0.654606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.058243 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.058243 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062913 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.062913 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060890 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2764 %
Double Excitation Contribution : 6.7236 %
||T1||/||T2|| : 3.7246
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 | | 0.515890 |
| 1 1 | 3 5 | 111 | | 0.200436 |
| 2 2 | 1 1 | 136 | | 0.533139 |
| 3 3 | 1 1 | 151 | | 0.533139 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053015 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053015 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.074913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2043 %
Double Excitation Contribution : 9.7957 %
||T1||/||T2|| : 3.0346
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 | | 0.664875 |
| 1 1 | 2 5 | 110 | | 0.309197 |
| 2 2 | 1 1 | 136 | | -0.393607 |
| 3 3 | 1 1 | 151 | | -0.393607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.067289 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.102258 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.097415 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.102258 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.097415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.189952
Printed all double excitations greater than 0.062596
--------------------------
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 0.2874919734 7.8230545465
2 0.2916305999 7.9356723012
3 0.3020339300 8.2187613143
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.179970562786750
@@ 1 2 -124.175831936328450
@@ 1 3 -124.165428606203520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9999 %
Double Excitation Contribution (+/-): 0.2134 % / 0.7867 %
||T1||/||T2|| : 9.9492
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 | | 0.867573 |
| 1 1 | 3 5 | 111 | | 0.448707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.020185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6126 %
Double Excitation Contribution (+/-): 0.9820 % / 1.4054 %
||T1||/||T2|| : 6.3943
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 | | 0.669983 |
| 3 3 | 1 1 | 151 | | 0.669982 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.032323 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.032323 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.030902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4660 %
Double Excitation Contribution (+/-): 0.7105 % / 1.8235 %
||T1||/||T2|| : 6.2018
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 | | 0.673936 |
| 3 3 | 1 1 | 151 | | -0.673937 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031837
*******************************************************************************
--------------------------
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 0.2180030111 5.9321636930
2 0.4143246266 11.2743466017
3 0.4298577529 11.6970244697
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.249459525161740
@@ 2 2 -124.053137909636845
@@ 2 3 -124.037604783329641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0829 %
Double Excitation Contribution : 5.9171 %
||T1||/||T2|| : 3.9875
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 | | 0.920343 |
| 2 1 | 2 5 | 62 | | -0.228947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084700 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.078714 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.051104 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.057231 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063056 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2531 %
Double Excitation Contribution : 10.7469 %
||T1||/||T2|| : 2.8818
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 | | -0.567324 |
| 1 2 | 3 1 | 78 | | -0.199807 |
| 2 1 | 1 4 | 46 | | 0.693283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.122470 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092982 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.108796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3821 %
Double Excitation Contribution : 8.6179 %
||T1||/||T2|| : 3.2563
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 | | 0.729258 |
| 1 2 | 3 1 | 78 | | 0.262031 |
| 2 1 | 1 4 | 46 | | 0.490663 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061771 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.075884 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.073857 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.068012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058713
*******************************************************************************
--------------------------
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 0.1189412530 3.2365561333
2 0.3758735068 10.2280384071
3 0.4053596861 11.0303981613
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.348521283243073
@@ 2 2 -124.091589029451896
@@ 2 3 -124.062102850139652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0858 % / 0.4988 %
||T1||/||T2|| : 13.0402
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 | | 0.933397 |
| 2 1 | 2 5 | 62 | | -0.334641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020440 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2476 %
Double Excitation Contribution (+/-): 0.5172 % / 2.2352 %
||T1||/||T2|| : 5.9441
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 | | 0.902296 |
| 2 1 | 2 4 | 47 | | -0.272900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.040307 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.034987 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.043759 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7485 %
Double Excitation Contribution (+/-): 0.3763 % / 1.8751 %
||T1||/||T2|| : 6.5890
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 | | -0.890613 |
| 1 2 | 3 1 | 78 | | -0.341568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.037857 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.041470 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.038734 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030010
*******************************************************************************
--------------------------
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 0.2180030111 5.9321636930
2 0.4143246266 11.2743466017
3 0.4298577529 11.6970244697
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.249459525161740
@@ 3 2 -124.053137909636845
@@ 3 3 -124.037604783329641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0829 %
Double Excitation Contribution : 5.9171 %
||T1||/||T2|| : 3.9875
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 | | 0.920343 |
| 3 1 | 2 5 | 62 | | -0.228947 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084700 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.078714 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063056 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.051104 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.057231 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2531 %
Double Excitation Contribution : 10.7469 %
||T1||/||T2|| : 2.8818
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 | | -0.567324 |
| 1 3 | 3 1 | 84 | | -0.199807 |
| 3 1 | 1 4 | 46 | | 0.693283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.122470 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.092982 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.108796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.188948
Printed all double excitations greater than 0.065565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3821 %
Double Excitation Contribution : 8.6179 %
||T1||/||T2|| : 3.2563
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 | | 0.729258 |
| 1 3 | 3 1 | 84 | | 0.262031 |
| 3 1 | 1 4 | 46 | | 0.490663 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.061771 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.068012 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.075884 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.073857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.191188
Printed all double excitations greater than 0.058713
*******************************************************************************
--------------------------
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 0.1189412530 3.2365561333
2 0.3758735068 10.2280384071
3 0.4053596861 11.0303981613
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.348521283243073
@@ 3 2 -124.091589029451896
@@ 3 3 -124.062102850139652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.0858 % / 0.4988 %
||T1||/||T2|| : 13.0402
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 | | 0.933397 |
| 3 1 | 2 5 | 62 | | -0.334641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.020440 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2476 %
Double Excitation Contribution (+/-): 0.5172 % / 2.2352 %
||T1||/||T2|| : 5.9441
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 | | 0.902296 |
| 3 1 | 2 4 | 47 | | -0.272900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.040307 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.034987 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.043759 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7485 %
Double Excitation Contribution (+/-): 0.3763 % / 1.8751 %
||T1||/||T2|| : 6.5890
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 | | -0.890613 |
| 1 3 | 3 1 | 84 | | -0.341568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031614 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.038734 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.037857 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.041470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030010
*******************************************************************************
--------------------------
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 0.3070435041 8.3550787591
2 0.3102647251 8.4427326421
3 0.4202288712 11.4350092705
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.160419032129852
@@ 4 2 -124.157197811102051
@@ 4 3 -124.047233665018339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2990 %
Double Excitation Contribution : 9.7010 %
||T1||/||T2|| : 3.0509
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 | | 0.649530 |
| 3 2 | 1 1 | 31 | | 0.649530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.120877 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066008 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.190052
Printed all double excitations greater than 0.062293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7269 %
Double Excitation Contribution : 7.2731 %
||T1||/||T2|| : 3.5706
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 | | -0.658582 |
| 3 2 | 1 1 | 31 | | 0.658582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.059197 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.056254 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056466 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056466 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056466 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.059197 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.056254 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1024 %
Double Excitation Contribution : 89.8976 %
||T1||/||T2|| : 0.3352
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 | | 0.105295 |
| 3 2 | 1 1 | 31 | | 0.105295 |
| 4 1 | 1 5 | 25 | | 0.272528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.840936 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.274381 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.274381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.063569
Printed all double excitations greater than 0.189629
*******************************************************************************
--------------------------
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 0.3020355154 8.2188044554
2 0.3060726592 8.3286607246
3 0.3999551709 10.8833338233
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.165427020796471
@@ 4 2 -124.161389877062845
@@ 4 3 -124.067507365282665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4659 %
Double Excitation Contribution (+/-): 0.7108 % / 1.8232 %
||T1||/||T2|| : 6.2018
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 | | 0.673935 |
| 3 2 | 1 1 | 31 | | 0.673935 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.010505 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.009989 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014344 |
| 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.007317 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007646 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.014804 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.014804 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007646 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.010505 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.009989 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014344 |
| 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.007317 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007819 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.009766 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008571 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.031352 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.030831 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.029839 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.029270 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009786 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.011094 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008752 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.012179 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022567 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010456 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014375 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012660 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.016014 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.008335 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007846 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.007377 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.012361 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.008128 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006741 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008462 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008874 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | -0.007658 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.010444 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015666 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021868 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011052 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013990 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022567 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014375 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.016014 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027616 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017678 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.021794 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.008335 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007846 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.007377 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.012361 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.008128 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006741 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008462 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006985 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012660 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007819 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | -0.008571 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006985 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.009766 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008571 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.031352 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.030831 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.029839 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.029270 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009786 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.011094 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008752 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.012179 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010456 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008874 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | -0.007658 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.010444 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015666 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021868 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011052 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013990 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027616 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017678 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.021794 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.006461 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | -0.008571 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.006461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.006368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5440 %
Double Excitation Contribution (+/-): 0.7320 % / 2.7240 %
||T1||/||T2|| : 5.2854
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 | | 0.671926 |
| 3 2 | 1 1 | 31 | | -0.671926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.072576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6560 %
Double Excitation Contribution (+/-): 2.4362 % / 84.9078 %
||T1||/||T2|| : 0.3807
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 | | 0.244148 |
| 3 2 | 1 1 | 31 | | -0.244148 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.810898 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.281486 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.281486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.071151
Printed all double excitations greater than 0.186916
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 : -124.4674625362247440
Iter. 1: Coupled cluster CC3 energy : -124.4829337954348745
Iter. 2: Coupled cluster CC3 energy : -124.4820552183995517
Iter. 3: Coupled cluster CC3 energy : -124.4830133586511351
Iter. 4: Coupled cluster CC3 energy : -124.4834265089248930
Iter. 5: Coupled cluster CC3 energy : -124.4834009330799347
Iter. 6: Coupled cluster CC3 energy : -124.4833751357478349
Iter. 7: Coupled cluster CC3 energy : -124.4833830105589811
Iter. 8: Coupled cluster CC3 energy : -124.4833815896095217
Iter. 9: Coupled cluster CC3 energy : -124.4833816233219324
Iter. 10: Coupled cluster CC3 energy : -124.4833816815653194
Iter. 11: Coupled cluster CC3 energy : -124.4833816493131309
Iter. 12: Coupled cluster CC3 energy : -124.4833816409654048
CC3 energy converged to within 0.10D-07 is -124.483381640965
Final 2-norm of the CC vector function: 3.62469398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4674625362
Total CC3 energy: -124.4833816410
+--------------------------------------------+
! 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= 0.380507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913467490 7.9279483253
2 0.3071373447 8.3576322910
3 0.3693606525 10.0508146285
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.192034891966884
@@ 1 2 -124.176244296298023
@@ 1 3 -124.114020988418218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7829 %
Double Excitation Contribution : 14.2171 %
||T1||/||T2|| : 2.4564
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 | | 0.630056 |
| 3 3 | 1 1 | 151 | | -0.630056 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.089802 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.078026 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.089802 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.078026 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108433 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.185238
Printed all double excitations greater than 0.075411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3548 %
Double Excitation Contribution : 14.6452 %
||T1||/||T2|| : 2.4142
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 | | 0.442734 |
| 2 2 | 1 1 | 136 | | 0.530478 |
| 3 3 | 1 1 | 151 | | 0.530478 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.087405 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.087405 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.098531 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.176134 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.098531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9080
Printed all single excitations greater than 0.184775
Printed all double excitations greater than 0.076538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8454 %
Double Excitation Contribution : 14.1546 %
||T1||/||T2|| : 2.4627
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 | | 0.756321 |
| 1 1 | 2 5 | 110 | | 0.339945 |
| 2 2 | 1 1 | 136 | | -0.249489 |
| 3 3 | 1 1 | 151 | | -0.249489 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078419 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.088321 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.138186 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.119744 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.138186 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.119744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.185306
Printed all double excitations greater than 0.075245
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= 0.369361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291467 7.931221
2 0.307355 8.363550
3 0.369434 10.052805
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.113947832543445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8311 %
Double Excitation Contribution : 14.1689 %
||T1||/||T2|| : 2.4612
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 | | 0.630243 |
| 3 3 | 1 1 | 151 | | -0.630243 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.089584 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.077876 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.089584 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.077876 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108041 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.185290
Printed all double excitations greater than 0.075283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4434 %
Double Excitation Contribution : 14.5566 %
||T1||/||T2|| : 2.4228
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 | | 0.443048 |
| 2 2 | 1 1 | 136 | | 0.530769 |
| 3 3 | 1 1 | 151 | | 0.530769 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.087138 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.087138 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.098082 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.175084 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.098082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.184871
Printed all double excitations greater than 0.076306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8684 %
Double Excitation Contribution : 14.1316 %
||T1||/||T2|| : 2.4650
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 | | 0.755810 |
| 1 1 | 2 5 | 110 | | 0.339916 |
| 2 2 | 1 1 | 136 | | -0.250454 |
| 3 3 | 1 1 | 151 | | -0.250454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078340 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.087999 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.138076 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.119694 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.138076 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.119694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.185330
Printed all double excitations greater than 0.075184
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= 0.307355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292119 7.948973
2 0.308482 8.394228
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= 0.308482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292107 7.948633
2 0.308463 8.393702
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.174918761165856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0960 %
Double Excitation Contribution : 13.9040 %
||T1||/||T2|| : 2.4884
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 | | 0.631328 |
| 3 3 | 1 1 | 151 | | -0.631328 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.088309 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.077128 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.088309 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.077128 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.106069 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.106069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.185576
Printed all double excitations greater than 0.074576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8957 %
Double Excitation Contribution : 14.1043 %
||T1||/||T2|| : 2.4678
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 | | 0.444381 |
| 2 2 | 1 1 | 136 | | 0.532340 |
| 3 3 | 1 1 | 151 | | 0.532340 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.085693 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.085693 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.095777 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.169775 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.095777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9089
Printed all single excitations greater than 0.185360
Printed all double excitations greater than 0.075111
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292269 7.953033
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292268 7.953023
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.191113402308360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1604 %
Double Excitation Contribution : 13.8396 %
||T1||/||T2|| : 2.4951
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 | | 0.631582 |
| 3 3 | 1 1 | 151 | | -0.631582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.088046 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.076942 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.088046 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.076942 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.105550 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.105550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9206
Printed all single excitations greater than 0.185645
Printed all double excitations greater than 0.074403
--------------------------
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= 0.302034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816373107 7.6637410684
2 0.2826209938 7.6905084475
3 0.2899485276 7.8899007843
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.201744330297672
@@ 1 2 -124.200760647188943
@@ 1 3 -124.193433113414798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0058 %
Double Excitation Contribution (+/-): 2.0586 % / 1.9356 %
||T1||/||T2|| : 4.9027
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 | | 0.370383 |
| 2 2 | 1 1 | 136 | | 0.601981 |
| 3 3 | 1 1 | 151 | | 0.601981 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048166 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048166 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.079612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0611 %
Double Excitation Contribution (+/-): 1.0085 % / 1.9305 %
||T1||/||T2|| : 5.7468
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 | | -0.679767 |
| 1 1 | 3 5 | 111 | | -0.344751 |
| 2 2 | 1 1 | 136 | | 0.419675 |
| 3 3 | 1 1 | 151 | | 0.419675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043852 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043852 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197039
Printed all double excitations greater than 0.034287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0069 %
Double Excitation Contribution (+/-): 1.3523 % / 3.6407 %
||T1||/||T2|| : 4.3621
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 | | 0.662750 |
| 3 3 | 1 1 | 151 | | -0.662750 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.045917 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.046957 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.045917 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.046957 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.097138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044690
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= 0.289949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281700 7.665446
2 0.282679 7.692091
3 0.290029 7.892086
Converged root to diff. -0.000080 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.193352816019996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0164 %
Double Excitation Contribution (+/-): 2.0499 % / 1.9337 %
||T1||/||T2|| : 4.9095
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 | | 0.368501 |
| 2 2 | 1 1 | 136 | | 0.602693 |
| 3 3 | 1 1 | 151 | | 0.602693 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048088 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048088 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.079275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195976
Printed all double excitations greater than 0.039918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0658 %
Double Excitation Contribution (+/-): 1.0057 % / 1.9284 %
||T1||/||T2|| : 5.7516
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 | | -0.678794 |
| 1 1 | 3 5 | 111 | | -0.344319 |
| 2 2 | 1 1 | 136 | | 0.420589 |
| 3 3 | 1 1 | 151 | | 0.420589 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043803 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043803 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0284 %
Double Excitation Contribution (+/-): 1.3472 % / 3.6244 %
||T1||/||T2|| : 4.3720
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 | | 0.662840 |
| 3 3 | 1 1 | 151 | | -0.662840 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.045815 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.046873 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.045815 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.046873 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.096682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044594
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= 0.282679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281744 7.666641
2 0.282720 7.693208
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.200661434222852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0298 %
Double Excitation Contribution (+/-): 2.0408 % / 1.9294 %
||T1||/||T2|| : 4.9181
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 | | 0.369259 |
| 2 2 | 1 1 | 136 | | 0.602485 |
| 3 3 | 1 1 | 151 | | 0.602485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048010 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048010 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0578 %
Double Excitation Contribution (+/-): 1.0114 % / 1.9307 %
||T1||/||T2|| : 5.7436
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 | | -0.676138 |
| 1 1 | 3 5 | 111 | | -0.343048 |
| 2 2 | 1 1 | 136 | | 0.422992 |
| 3 3 | 1 1 | 151 | | 0.422992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043825 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043825 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.055787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034305
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281737 7.666465
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.201644231540570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0298 %
Double Excitation Contribution (+/-): 2.0408 % / 1.9294 %
||T1||/||T2|| : 4.9181
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 | | 0.369259 |
| 2 2 | 1 1 | 136 | | 0.602485 |
| 3 3 | 1 1 | 151 | | 0.602485 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.048010 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.048010 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039851
*******************************************************************************
--------------------------
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= 0.429858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154078337 5.8615453259
2 0.3937683121 10.7149808307
3 0.4198863459 11.4256886840
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.267973807218965
@@ 2 2 -124.089613328848131
@@ 2 3 -124.063495295022292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6181 %
Double Excitation Contribution : 7.3819 %
||T1||/||T2|| : 3.5421
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 | | 0.914847 |
| 2 1 | 2 5 | 62 | | -0.220465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066009 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056741 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089986 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081845 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059219 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065667 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065753 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192477
Printed all double excitations greater than 0.054339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1935 %
Double Excitation Contribution : 26.8065 %
||T1||/||T2|| : 1.6524
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 | | -0.290618 |
| 2 1 | 1 4 | 46 | | 0.748975 |
| 2 1 | 2 4 | 47 | | -0.186754 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155562 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120730 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.164241 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.280492 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.122740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.171106
Printed all double excitations greater than 0.103550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0387 %
Double Excitation Contribution : 16.9613 %
||T1||/||T2|| : 2.2126
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 | | 0.785630 |
| 1 2 | 3 1 | 78 | | 0.309660 |
| 2 1 | 1 4 | 46 | | 0.253862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091849 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127573 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.113900 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.120493 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.102477 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.150355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.182251
Printed all double excitations greater than 0.082368
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= 0.419886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215442 5.862467
2 0.393947 10.719855
3 0.419961 11.427708
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.063421093321594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6274 %
Double Excitation Contribution : 7.3726 %
||T1||/||T2|| : 3.5445
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 | | 0.914885 |
| 2 1 | 2 5 | 62 | | -0.220500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065847 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056571 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089976 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081854 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059168 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065617 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065741 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3407 %
Double Excitation Contribution : 26.6593 %
||T1||/||T2|| : 1.6586
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 | | -0.292227 |
| 2 1 | 1 4 | 46 | | 0.749262 |
| 2 1 | 2 4 | 47 | | -0.186783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155592 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120808 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163197 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.279198 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.122088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.171278
Printed all double excitations greater than 0.103265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1237 %
Double Excitation Contribution : 16.8763 %
||T1||/||T2|| : 2.2193
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 | | 0.785710 |
| 1 2 | 3 1 | 78 | | 0.309437 |
| 2 1 | 1 4 | 46 | | 0.255290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.091399 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127243 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.113682 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.120147 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.102089 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.149267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.182344
Printed all double excitations greater than 0.082161
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= 0.393947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215528 5.864810
2 0.394397 10.732098
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= 0.394397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215526 5.864774
2 0.394390 10.731897
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.088991659445384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6509 %
Double Excitation Contribution : 7.3491 %
||T1||/||T2|| : 3.5507
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 | | 0.914976 |
| 2 1 | 2 5 | 62 | | -0.220624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.065432 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056129 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089952 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081857 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059033 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065502 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065711 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192511
Printed all double excitations greater than 0.054218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7059 %
Double Excitation Contribution : 26.2941 %
||T1||/||T2|| : 1.6743
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 | | -0.296376 |
| 2 1 | 1 4 | 46 | | 0.749906 |
| 2 1 | 2 4 | 47 | | -0.186862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155977 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.121059 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.160504 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.275831 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.120355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.171704
Printed all double excitations greater than 0.102556
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216070 5.879564
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216069 5.879528
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.267312941032472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7943 %
Double Excitation Contribution : 7.2057 %
||T1||/||T2|| : 3.5886
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 | | 0.915508 |
| 2 1 | 2 5 | 62 | | -0.221451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062947 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089730 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081803 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.058238 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.064807 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065517 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.192660
Printed all double excitations greater than 0.053687
*******************************************************************************
--------------------------
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= 0.405360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201683899 3.2699482286
2 0.3611102904 9.8263108548
3 0.3992880505 10.8651805521
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.363213251025002
@@ 2 2 -124.122271350544338
@@ 2 3 -124.084093590483818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1904 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6800 %
||T1||/||T2|| : 11.0689
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 | | 0.934923 |
| 2 1 | 2 5 | 62 | | -0.327593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024077 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution (+/-): 1.9663 % / 6.5390 %
||T1||/||T2|| : 3.2798
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 | | 0.892873 |
| 2 1 | 2 4 | 47 | | -0.275060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.099134 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.120663 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.065059 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.065223 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.100717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3635 %
Double Excitation Contribution (+/-): 1.9007 % / 6.7358 %
||T1||/||T2|| : 3.2525
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 | | -0.867696 |
| 1 2 | 3 1 | 78 | | -0.368272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.098962 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.087171 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.072454 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.062840 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.117602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058776
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= 0.399288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120174 3.270114
2 0.361209 9.829010
3 0.399361 10.867165
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.084020673475280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.1295 % / 0.6796 %
||T1||/||T2|| : 11.0721
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 | | 0.934921 |
| 2 1 | 2 5 | 62 | | -0.327607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024088 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5613 %
Double Excitation Contribution (+/-): 1.9457 % / 6.4931 %
||T1||/||T2|| : 3.2940
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 | | 0.893143 |
| 2 1 | 2 4 | 47 | | -0.275143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.098290 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.119828 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.064995 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.065175 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.099927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5672 %
Double Excitation Contribution (+/-): 1.8419 % / 6.5909 %
||T1||/||T2|| : 3.2952
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 | | -0.868729 |
| 1 2 | 3 1 | 78 | | -0.368423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.096620 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.085130 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.071778 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.062790 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.114828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058079
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= 0.361209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120229 3.271608
2 0.361785 9.844683
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= 0.361785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120229 3.271604
2 0.361787 9.844728
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.121594548641639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1959 %
Double Excitation Contribution (+/-): 0.1285 % / 0.6756 %
||T1||/||T2|| : 11.1072
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 | | 0.934888 |
| 2 1 | 2 5 | 62 | | -0.327766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024038 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9488 %
Double Excitation Contribution (+/-): 1.8259 % / 6.2253 %
||T1||/||T2|| : 3.3794
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 | | 0.894686 |
| 2 1 | 2 4 | 47 | | -0.275654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.093281 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.114784 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.064618 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.064899 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.095252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120520 3.279527
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120520 3.279526
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.362861282888773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.1231 % / 0.6549 %
||T1||/||T2|| : 11.2937
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 | | 0.934711 |
| 2 1 | 2 5 | 62 | | -0.328599 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023833 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
*******************************************************************************
--------------------------
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= 0.429858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2154078337 5.8615453259
2 0.3937683121 10.7149808307
3 0.4198863459 11.4256886840
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.267973807218965
@@ 3 2 -124.089613328848131
@@ 3 3 -124.063495295022292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6181 %
Double Excitation Contribution : 7.3819 %
||T1||/||T2|| : 3.5421
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 | | 0.914847 |
| 3 1 | 2 5 | 62 | | -0.220465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056741 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066009 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089986 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081845 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065753 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059219 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065667 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192477
Printed all double excitations greater than 0.054339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1935 %
Double Excitation Contribution : 26.8065 %
||T1||/||T2|| : 1.6524
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 | | -0.290618 |
| 3 1 | 1 4 | 46 | | 0.748975 |
| 3 1 | 2 4 | 47 | | -0.186754 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155562 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120730 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.280492 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.164241 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.122740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.171106
Printed all double excitations greater than 0.103550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0387 %
Double Excitation Contribution : 16.9613 %
||T1||/||T2|| : 2.2126
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 | | 0.785630 |
| 1 3 | 3 1 | 84 | | 0.309660 |
| 3 1 | 1 4 | 46 | | 0.253862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.102477 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.120493 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.091849 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127573 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.113900 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.150355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.182251
Printed all double excitations greater than 0.082368
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= 0.419886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215442 5.862467
2 0.393947 10.719855
3 0.419961 11.427708
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.063421093321594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6274 %
Double Excitation Contribution : 7.3726 %
||T1||/||T2|| : 3.5445
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 | | 0.914885 |
| 3 1 | 2 5 | 62 | | -0.220500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056571 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065847 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089976 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081854 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065741 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059168 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065617 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3407 %
Double Excitation Contribution : 26.6593 %
||T1||/||T2|| : 1.6586
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 | | -0.292227 |
| 3 1 | 1 4 | 46 | | 0.749262 |
| 3 1 | 2 4 | 47 | | -0.186783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155592 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.120808 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.279198 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163197 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.122088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.171278
Printed all double excitations greater than 0.103265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1237 %
Double Excitation Contribution : 16.8763 %
||T1||/||T2|| : 2.2193
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 | | 0.785710 |
| 1 3 | 3 1 | 84 | | 0.309437 |
| 3 1 | 1 4 | 46 | | 0.255290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.102089 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.120147 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.091399 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127243 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.113682 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.149267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.182344
Printed all double excitations greater than 0.082161
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= 0.393947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215528 5.864810
2 0.394397 10.732098
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= 0.394397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215526 5.864774
2 0.394390 10.731897
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.088991659445384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6509 %
Double Excitation Contribution : 7.3491 %
||T1||/||T2|| : 3.5507
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 | | 0.914976 |
| 3 1 | 2 5 | 62 | | -0.220624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056129 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.065432 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089952 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081857 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065711 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059033 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065502 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192511
Printed all double excitations greater than 0.054218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.7059 %
Double Excitation Contribution : 26.2941 %
||T1||/||T2|| : 1.6743
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 | | -0.296376 |
| 3 1 | 1 4 | 46 | | 0.749906 |
| 3 1 | 2 4 | 47 | | -0.186862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.155977 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.121059 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.275831 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.160504 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.120355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.171704
Printed all double excitations greater than 0.102556
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216070 5.879564
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216069 5.879528
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.267312941032486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7943 %
Double Excitation Contribution : 7.2057 %
||T1||/||T2|| : 3.5886
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 | | 0.915508 |
| 3 1 | 2 5 | 62 | | -0.221451 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062947 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.089730 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.081803 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065517 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.058238 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.064807 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.192660
Printed all double excitations greater than 0.053687
*******************************************************************************
--------------------------
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= 0.405360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1201683899 3.2699482286
2 0.3611102904 9.8263108548
3 0.3992880505 10.8651805521
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.363213251025016
@@ 3 2 -124.122271350544352
@@ 3 3 -124.084093590483803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1904 %
Double Excitation Contribution (+/-): 0.1296 % / 0.6800 %
||T1||/||T2|| : 11.0689
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 | | 0.934923 |
| 3 1 | 2 5 | 62 | | -0.327593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024077 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4946 %
Double Excitation Contribution (+/-): 1.9663 % / 6.5390 %
||T1||/||T2|| : 3.2798
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 | | 0.892873 |
| 3 1 | 2 4 | 47 | | -0.275060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.065059 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.065223 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.120663 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.099134 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.100717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3635 %
Double Excitation Contribution (+/-): 1.9007 % / 6.7358 %
||T1||/||T2|| : 3.2525
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 | | -0.867696 |
| 1 3 | 3 1 | 84 | | -0.368272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.072454 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.062840 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.087171 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.098962 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.117602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191169
Printed all double excitations greater than 0.058776
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= 0.399288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120174 3.270114
2 0.361209 9.829010
3 0.399361 10.867165
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.084020673475280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1909 %
Double Excitation Contribution (+/-): 0.1295 % / 0.6796 %
||T1||/||T2|| : 11.0721
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 | | 0.934921 |
| 3 1 | 2 5 | 62 | | -0.327607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024088 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5613 %
Double Excitation Contribution (+/-): 1.9457 % / 6.4931 %
||T1||/||T2|| : 3.2940
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 | | 0.893143 |
| 3 1 | 2 4 | 47 | | -0.275143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.064995 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.065175 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.119828 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.098290 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.099927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191375
Printed all double excitations greater than 0.058099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5672 %
Double Excitation Contribution (+/-): 1.8419 % / 6.5909 %
||T1||/||T2|| : 3.2952
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 | | -0.868729 |
| 1 3 | 3 1 | 84 | | -0.368423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.071778 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.062790 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.085130 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.096620 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.114828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191381
Printed all double excitations greater than 0.058079
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= 0.361209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120229 3.271608
2 0.361785 9.844683
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= 0.361785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120229 3.271604
2 0.361787 9.844728
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.121594548641639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1959 %
Double Excitation Contribution (+/-): 0.1285 % / 0.6756 %
||T1||/||T2|| : 11.1072
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 | | 0.934888 |
| 3 1 | 2 5 | 62 | | -0.327766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024038 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9488 %
Double Excitation Contribution (+/-): 1.8259 % / 6.2253 %
||T1||/||T2|| : 3.3794
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 | | 0.894686 |
| 3 1 | 2 4 | 47 | | -0.275654 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.064618 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.064899 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.114784 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.093281 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.095252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191780
Printed all double excitations greater than 0.056749
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120520 3.279527
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120520 3.279526
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.362861282888787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2221 %
Double Excitation Contribution (+/-): 0.1231 % / 0.6549 %
||T1||/||T2|| : 11.2937
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 | | 0.934711 |
| 3 1 | 2 5 | 62 | | -0.328599 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023833 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.025110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017640
*******************************************************************************
--------------------------
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= 0.420229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2908944289 7.9156400685
2 0.2947239780 8.0198474025
3 0.3774891218 10.2720015286
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.192487212095813
@@ 4 2 -124.188657662918246
@@ 4 3 -124.105892519156740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6744 %
Double Excitation Contribution : 17.3256 %
||T1||/||T2|| : 2.1844
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 | | 0.618452 |
| 3 2 | 1 1 | 31 | | 0.618452 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.143946 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.089099 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104956 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.104956 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110959 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.089099 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.181851
Printed all double excitations greater than 0.083248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4717 %
Double Excitation Contribution : 14.5283 %
||T1||/||T2|| : 2.4255
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 | | -0.629310 |
| 3 2 | 1 1 | 31 | | 0.629310 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.090953 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.078370 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104802 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.104802 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.104802 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.090953 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.078370 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.184902
Printed all double excitations greater than 0.076232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7910 %
Double Excitation Contribution : 92.2090 %
||T1||/||T2|| : 0.2907
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 | | 0.111527 |
| 3 2 | 1 1 | 31 | | 0.111527 |
| 4 1 | 1 5 | 25 | | 0.219821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.861401 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.270598 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.270598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.055825
Printed all double excitations greater than 0.192051
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= 0.377489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291382 7.928902
2 0.295170 8.031993
3 0.378367 10.295877
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= 0.378367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291373 7.928673
2 0.295162 8.031776
3 0.378349 10.295395
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.105032825216782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9354 %
Double Excitation Contribution : 17.0646 %
||T1||/||T2|| : 2.2046
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 | | 0.619510 |
| 3 2 | 1 1 | 31 | | 0.619510 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.143007 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.088226 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103485 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103485 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.109530 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.088226 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.109530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.182138
Printed all double excitations greater than 0.082619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7181 %
Double Excitation Contribution : 14.2819 %
||T1||/||T2|| : 2.4499
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 | | -0.630302 |
| 3 2 | 1 1 | 31 | | 0.630302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.090091 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.077859 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103214 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.103214 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.103214 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.090091 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.077859 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.185168
Printed all double excitations greater than 0.075583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8376 %
Double Excitation Contribution : 92.1624 %
||T1||/||T2|| : 0.2916
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 | | 0.111634 |
| 3 2 | 1 1 | 31 | | 0.111634 |
| 4 1 | 1 5 | 25 | | 0.220801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.861286 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.270837 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.270837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.055991
Printed all double excitations greater than 0.192003
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= 0.295162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292241 7.952281
2 0.295964 8.053603
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= 0.295964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292232 7.952050
2 0.295958 8.053435
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.187423340476229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3893 %
Double Excitation Contribution : 16.6107 %
||T1||/||T2|| : 2.2406
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 | | 0.621345 |
| 3 2 | 1 1 | 31 | | 0.621345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.141361 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.086655 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100915 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100915 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.107033 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086655 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.182635
Printed all double excitations greater than 0.081512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1493 %
Double Excitation Contribution : 13.8507 %
||T1||/||T2|| : 2.4940
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 | | -0.632019 |
| 3 2 | 1 1 | 31 | | 0.632019 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.088532 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.076920 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100425 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.100425 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.100425 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.088532 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.076920 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.100425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.185633
Printed all double excitations greater than 0.074433
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292270 7.953076
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.191111463476247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4072 %
Double Excitation Contribution : 16.5928 %
||T1||/||T2|| : 2.2420
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 | | 0.621414 |
| 3 2 | 1 1 | 31 | | 0.621414 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.141321 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.086615 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.100803 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.100803 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.106923 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.086615 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.106923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.182655
Printed all double excitations greater than 0.081468
*******************************************************************************
--------------------------
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= 0.399955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2891554312 7.8683195340
2 0.2907799111 7.9125238814
3 0.3449935141 9.3877510612
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.194226209792461
@@ 4 2 -124.192601729867590
@@ 4 3 -124.138388126899727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8060 %
Double Excitation Contribution (+/-): 1.3982 % / 3.7958 %
||T1||/||T2|| : 4.2723
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 | | 0.661893 |
| 3 2 | 1 1 | 31 | | 0.661893 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046877 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.048014 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047873 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047873 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053181 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046877 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.048014 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9581 %
Double Excitation Contribution (+/-): 1.5115 % / 5.5304 %
||T1||/||T2|| : 3.6333
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 | | 0.656364 |
| 3 2 | 1 1 | 31 | | -0.656364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.109830 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.057599 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.057599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.053073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9587 %
Double Excitation Contribution (+/-): 5.1902 % / 74.8511 %
||T1||/||T2|| : 0.4994
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 | | 0.304242 |
| 3 2 | 1 1 | 31 | | -0.304242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.192766 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.753208 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.256113 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.256113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.089350
Printed all double excitations greater than 0.178932
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= 0.344994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289612 7.880733
2 0.291353 7.928107
3 0.346449 9.427363
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= 0.346449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289625 7.881101
2 0.291363 7.928402
3 0.346413 9.426380
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.136968523670234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9220 %
Double Excitation Contribution (+/-): 1.3713 % / 3.7068 %
||T1||/||T2|| : 4.3235
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 | | 0.662390 |
| 3 2 | 1 1 | 31 | | 0.662390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.046306 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.047451 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046700 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046700 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052066 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.046306 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.047451 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1288 %
Double Excitation Contribution (+/-): 1.4788 % / 5.3924 %
||T1||/||T2|| : 3.6815
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 | | 0.657061 |
| 3 2 | 1 1 | 31 | | -0.657061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.107919 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056554 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.056554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.193007
Printed all double excitations greater than 0.052426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7615 %
Double Excitation Contribution (+/-): 5.1060 % / 75.1325 %
||T1||/||T2|| : 0.4963
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 | | 0.302811 |
| 3 2 | 1 1 | 31 | | -0.302811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.191108 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.755388 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.257055 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.257055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.088908
Printed all double excitations greater than 0.179152
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= 0.291363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290029 7.892080
2 0.291871 7.942206
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= 0.291871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290033 7.892203
2 0.291875 7.942326
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.191506524868728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0263 %
Double Excitation Contribution (+/-): 1.3472 % / 3.6265 %
||T1||/||T2|| : 4.3710
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 | | 0.662836 |
| 3 2 | 1 1 | 31 | | 0.662836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.045798 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.046898 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.045659 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045659 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051071 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.045798 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.046898 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2846 %
Double Excitation Contribution (+/-): 1.4502 % / 5.2651 %
||T1||/||T2|| : 3.7271
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 | | 0.657704 |
| 3 2 | 1 1 | 31 | | -0.657704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.106084 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055612 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051828
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290017 7.891757
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.193364882534226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0263 %
Double Excitation Contribution (+/-): 1.3472 % / 3.6265 %
||T1||/||T2|| : 4.3710
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 | | 0.662836 |
| 3 2 | 1 1 | 31 | | 0.662836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.045798 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.046898 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.045659 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045659 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051071 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.045798 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.046898 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044604
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0959846089
Total MP2 energy: -124.4556353304
Total CC2 energy: -124.4652396042
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2834172 | 7.71217 | 62202.887 | 92.01 |
| ^1A1 | 2 | 0.2909793 | 7.91795 | 63862.573 | 90.10 |
| ^1A1 | 3 | 0.3670489 | 9.98791 | 80557.912 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2714436 | 7.38636 | 59574.983 | 97.15 |
| ^3A1 | 2 | 0.2794194 | 7.60339 | 61325.476 | 96.86 |
| ^3A1 | 3 | 0.2819346 | 7.67183 | 61877.496 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2151815 | 5.85539 | 47226.881 | 96.04 |
| ^1B1 | 2 | 0.4076773 | 11.09346 | 89474.825 | 92.39 |
| ^1B1 | 3 | 0.4215584 | 11.47119 | 92521.378 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1111952 | 3.02578 | 24404.524 | 99.58 |
| ^3B1 | 2 | 0.3667250 | 9.97909 | 80486.826 | 97.38 |
| ^3B1 | 3 | 0.4001991 | 10.88997 | 87833.544 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2151815 | 5.85539 | 47226.881 | 96.04 |
| ^1B2 | 2 | 0.4076773 | 11.09346 | 89474.825 | 92.39 |
| ^1B2 | 3 | 0.4215584 | 11.47119 | 92521.378 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1111952 | 3.02578 | 24404.524 | 99.58 |
| ^3B2 | 2 | 0.3667250 | 9.97909 | 80486.826 | 97.38 |
| ^3B2 | 3 | 0.4001991 | 10.88997 | 87833.544 | 97.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2834179 | 7.71219 | 62203.029 | 90.24 |
| ^1A2 | 2 | 0.2848040 | 7.74991 | 62507.248 | 90.89 |
| ^1A2 | 3 | 0.5650184 | 15.37493 | 124007.203 | 90.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2794206 | 7.60342 | 61325.733 | 96.86 |
| ^3A2 | 2 | 0.2843021 | 7.73625 | 62397.095 | 96.61 |
| ^3A2 | 3 | 0.5659317 | 15.39978 | 124207.647 | 96.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1818223960
2 ^1A1 -124.1742603086
3 ^1A1 -124.0981907460
1 ^3A1 -124.1937960048
2 ^3A1 -124.1858201729
3 ^3A1 -124.1833049854
1 ^1B1 -124.2500580991
2 ^1B1 -124.0575622996
3 ^1B1 -124.0436811833
1 ^3B1 -124.3540444079
2 ^3B1 -124.0985146361
3 ^3B1 -124.0650405282
1 ^1B2 -124.2500580991
2 ^1B2 -124.0575622996
3 ^1B2 -124.0436811833
1 ^3B2 -124.3540444079
2 ^3B2 -124.0985146361
3 ^3B2 -124.0650405282
1 ^1A2 -124.1818217483
2 ^1A2 -124.1804356221
3 ^1A2 -123.9002212098
1 ^3A2 -124.1858190034
2 ^3A2 -124.1809375164
3 ^3A2 -123.8993079169
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4652396042
Total CCSD energy: -124.4674625362
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3070454 | 8.35513 | 67388.674 | 91.72 |
| ^1A1 | 2 | 0.3299928 | 8.97956 | 72425.053 | 93.28 |
| ^1A1 | 3 | 0.3805070 | 10.35412 | 83511.629 | 90.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2874920 | 7.82305 | 63097.194 | 99.00 |
| ^3A1 | 2 | 0.2916306 | 7.93567 | 64005.518 | 97.61 |
| ^3A1 | 3 | 0.3020339 | 8.21876 | 66288.785 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2180030 | 5.93216 | 47846.130 | 94.08 |
| ^1B1 | 2 | 0.4143246 | 11.27435 | 90933.744 | 89.25 |
| ^1B1 | 3 | 0.4298578 | 11.69702 | 94342.871 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1189413 | 3.23656 | 26104.587 | 99.42 |
| ^3B1 | 2 | 0.3758735 | 10.22804 | 82494.699 | 97.25 |
| ^3B1 | 3 | 0.4053597 | 11.03040 | 88966.167 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2180030 | 5.93216 | 47846.130 | 94.08 |
| ^1B2 | 2 | 0.4143246 | 11.27435 | 90933.744 | 89.25 |
| ^1B2 | 3 | 0.4298578 | 11.69702 | 94342.871 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1189413 | 3.23656 | 26104.587 | 99.42 |
| ^3B2 | 2 | 0.3758735 | 10.22804 | 82494.699 | 97.25 |
| ^3B2 | 3 | 0.4053597 | 11.03040 | 88966.167 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3070435 | 8.35508 | 67388.259 | 90.30 |
| ^1A2 | 2 | 0.3102647 | 8.44273 | 68095.236 | 92.73 |
| ^1A2 | 3 | 0.4202289 | 11.43501 | 92229.576 | 10.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3020355 | 8.21880 | 66289.133 | 97.47 |
| ^3A2 | 2 | 0.3060727 | 8.32866 | 67175.183 | 96.54 |
| ^3A2 | 3 | 0.3999552 | 10.88333 | 87780.013 | 12.66 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1604171439
2 ^1A1 -124.1374697128
3 ^1A1 -124.0869555522
1 ^3A1 -124.1799705628
2 ^3A1 -124.1758319363
3 ^3A1 -124.1654286062
1 ^1B1 -124.2494595252
2 ^1B1 -124.0531379096
3 ^1B1 -124.0376047833
1 ^3B1 -124.3485212832
2 ^3B1 -124.0915890295
3 ^3B1 -124.0621028501
1 ^1B2 -124.2494595252
2 ^1B2 -124.0531379096
3 ^1B2 -124.0376047833
1 ^3B2 -124.3485212832
2 ^3B2 -124.0915890295
3 ^3B2 -124.0621028501
1 ^1A2 -124.1604190321
2 ^1A2 -124.1571978111
3 ^1A2 -124.0472336650
1 ^3A2 -124.1654270208
2 ^3A2 -124.1613898771
3 ^3A2 -124.0675073653
Total SCF energy: -124.0959846089
Total RSTAR energy: -124.4674625362
Total CC3 energy: -124.4833816410
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2922682 | 7.95302 | 64145.463 | 86.16 |
| ^1A1 | 2 | 0.3084629 | 8.39370 | 67699.776 | 85.90 |
| ^1A1 | 3 | 0.3694338 | 10.05281 | 81081.348 | 85.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2817374 | 7.66646 | 61834.214 | 96.03 |
| ^3A1 | 2 | 0.2827202 | 7.69321 | 62049.913 | 97.06 |
| ^3A1 | 3 | 0.2900288 | 7.89209 | 63653.969 | 95.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2160687 | 5.87953 | 47421.598 | 92.79 |
| ^1B1 | 2 | 0.3943900 | 10.73190 | 86558.595 | 73.71 |
| ^1B1 | 3 | 0.4199605 | 11.42771 | 92170.686 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1205204 | 3.27953 | 26451.161 | 99.22 |
| ^3B1 | 2 | 0.3617871 | 9.84473 | 79403.088 | 91.95 |
| ^3B1 | 3 | 0.3993610 | 10.86716 | 87649.600 | 91.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2160687 | 5.87953 | 47421.598 | 92.79 |
| ^1B2 | 2 | 0.3943900 | 10.73190 | 86558.595 | 73.71 |
| ^1B2 | 3 | 0.4199605 | 11.42771 | 92170.686 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1205204 | 3.27953 | 26451.161 | 99.22 |
| ^3B2 | 2 | 0.3617871 | 9.84473 | 79403.088 | 91.95 |
| ^3B2 | 3 | 0.3993610 | 10.86716 | 87649.600 | 91.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2922702 | 7.95308 | 64145.889 | 83.41 |
| ^1A2 | 2 | 0.2959583 | 8.05344 | 64955.338 | 86.15 |
| ^1A2 | 3 | 0.3783488 | 10.29539 | 83037.966 | 7.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2900168 | 7.89176 | 63651.321 | 95.03 |
| ^3A2 | 2 | 0.2918751 | 7.94233 | 64059.183 | 93.28 |
| ^3A2 | 3 | 0.3464131 | 9.42638 | 76028.891 | 19.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1911134023
2 ^1A1 -124.1749187612
3 ^1A1 -124.1139478325
1 ^3A1 -124.2016442315
2 ^3A1 -124.2006614342
3 ^3A1 -124.1933528160
1 ^1B1 -124.2673129410
2 ^1B1 -124.0889916594
3 ^1B1 -124.0634210933
1 ^3B1 -124.3628612829
2 ^3B1 -124.1215945486
3 ^3B1 -124.0840206735
1 ^1B2 -124.2673129410
2 ^1B2 -124.0889916594
3 ^1B2 -124.0634210933
1 ^3B2 -124.3628612829
2 ^3B2 -124.1215945486
3 ^3B2 -124.0840206735
1 ^1A2 -124.1911114635
2 ^1A2 -124.1874233405
3 ^1A2 -124.1050328252
1 ^3A2 -124.1933648825
2 ^3A2 -124.1915065249
3 ^3A2 -124.1369685237
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34506.792 3553.959
Date and time (Linux) : Wed Oct 9 18:51:51 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 35 minutes 8 seconds
Total wall time used in DALTON: 59 minutes 14 seconds
Date and time (Linux) : Wed Oct 9 18:51:51 2019
Host name : nazare020.cluster
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