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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-13.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:11:23 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00141679 0.00360113 0.01201207
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.62 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:11:23 2019
Host name : nazare064.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
-Implicit frozen core calculation
-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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -110.417673567 5.27D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.960093
@ MULPOP C 0.03; O -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.289127586 1.71D+00 -8.71D-01 5 1 1 0
Virial theorem: -V/T = 1.916056
@ MULPOP C -0.57; O 0.57;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.365287708 2.59D-01 -7.62D-02 5 1 1 0
Virial theorem: -V/T = 1.936499
@ MULPOP C -0.71; O 0.71;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.370010003 8.51D-02 -4.72D-03 5 1 1 0
Virial theorem: -V/T = 1.935976
@ MULPOP C -0.71; O 0.71;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.370456138 2.04D-02 -4.46D-04 5 1 1 0
Virial theorem: -V/T = 1.936347
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 6 -111.370490081 2.84D-03 -3.39D-05 5 1 1 0
Virial theorem: -V/T = 1.936300
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 7 -111.370490807 3.65D-04 -7.26D-07 5 1 1 0
Virial theorem: -V/T = 1.936315
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 8 -111.370490820 4.82D-05 -1.28D-08 5 1 1 0
Virial theorem: -V/T = 1.936314
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 9 -111.370490820 6.34D-06 -2.39D-10 5 1 1 0
Virial theorem: -V/T = 1.936314
@ MULPOP C -0.74; O 0.74;
-----------------------------------------------------------------------------
@ 10 -111.370490820 8.22D-07 -4.52D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -111.370490819877 8.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64222083 -11.26496708 -1.71888970 -0.80712737 -0.48005984
0.26404097 0.36365522 0.68225129 0.82603149 1.02212331
1.28758917 1.39425880 1.91280269 2.23813757 2.76016923
2.84366646 3.21623093 3.30951292 3.55389771 3.59299422
4.22353494 6.45241205 6.72005037 6.72164940 7.04496720
2 B1 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436
1.60485497 2.59828688 2.94418975 3.38911283 3.72419687
4.17903924 5.32783577 5.73077462 6.95549085 8.28096622
9.24193281
3 B2 -0.93771524 0.25263701 0.49620004 0.81349417 1.29638436
1.60485497 2.59828688 2.94418975 3.38911283 3.72419687
4.17903924 5.32783577 5.73077462 6.95549085 8.28096622
9.24193281
4 A2 0.82603149 1.91280269 3.21623093 3.55389771 6.72005037
7.04496720
E(LUMO) : 0.25263701 au (symmetry 3)
- E(HOMO) : -0.48005984 au (symmetry 1)
------------------------------------------
gap : 0.73269685 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.388 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.370490819877
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.293567742954
@ Final gradient norm: 0.000000822023
Date and time (Linux) : Wed Oct 9 15:11:23 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0009 0.9845 -0.0927 0.0494 -0.0220 0.1132 0.0264
2 C :s -0.0033 -0.0258 0.5937 -0.3065 -0.6601 0.2740 -0.1786
3 C :s -0.0022 0.0096 -0.0481 0.0511 0.0153 -0.3573 -0.4550
4 C :s 0.0028 0.0067 -0.1897 0.1663 -0.2888 3.7095 2.1647
5 C :pz 0.0014 0.0606 0.6764 -0.5890 0.7451 0.1929 0.3569
6 C :pz -0.0119 -0.0733 -0.2146 0.2545 -0.1979 0.1205 0.4577
7 C :pz -0.0003 -0.0214 -0.2130 0.2023 -0.1071 1.5941 -1.6493
8 C :dxx 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898
9 C :dyy 0.0007 -0.0007 -0.0047 0.0049 -0.0033 -0.0534 -0.0898
10 C :dzz -0.0007 0.0055 0.0354 -0.0239 0.0152 -0.0415 -0.0704
11 C :dxx -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201
12 C :dyy -0.0009 -0.0024 0.0023 0.0023 0.0038 -0.3014 -0.5201
13 C :dzz -0.0026 -0.0065 0.0087 0.0177 0.0079 -0.1868 -0.6925
14 C :fxxz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335
15 C :fyyz 0.0014 0.0042 0.0024 -0.0066 0.0078 -0.0081 -0.0335
16 C :fzzz 0.0007 0.0047 0.0066 -0.0087 0.0086 0.0089 -0.0550
17 O :s 0.9939 -0.0237 -0.0784 0.0457 -0.0151 -0.0188 -0.0539
18 O :s -0.0114 -0.0210 0.7180 0.4415 0.2048 -0.2974 -0.0560
19 O :s 0.0118 0.0050 -0.0328 0.0049 -0.0044 0.2401 -0.0476
20 O :s 0.0051 0.0384 -0.3148 0.1910 0.0564 -3.5842 1.4157
21 O :pz -0.0181 -0.0258 -0.4671 1.0136 -0.1063 -0.1611 -0.1285
22 O :pz 0.0152 0.0109 0.1602 -0.1409 0.0449 0.0081 0.3251
23 O :pz 0.0047 0.0017 0.2093 -0.1776 0.0707 0.0816 0.3395
24 O :dxx 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033
25 O :dyy 0.0002 -0.0001 -0.0005 0.0044 -0.0028 0.0230 -0.0033
26 O :dzz 0.0028 0.0053 0.0194 -0.0172 0.0112 0.0206 0.0000
27 O :dxx 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405
28 O :dyy 0.0025 0.0027 -0.0070 0.0053 -0.0023 0.2104 -0.0405
29 O :dzz 0.0015 0.0013 -0.0026 0.0061 0.0022 0.2159 -0.1498
30 O :fxxz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124
31 O :fyyz -0.0003 0.0021 0.0000 -0.0023 0.0041 0.0021 -0.0124
Orbital 8 9 10 11 12 13 14
1 C :s 0.2452 0.0000 0.1623 0.3833 -0.2785 0.0000 -0.3742
2 C :s 1.1703 0.0000 0.8257 2.2105 -0.8957 0.0000 -1.0820
3 C :s 0.5999 0.0000 -1.1544 -1.2970 -1.8521 0.0000 -4.8068
4 C :s -1.7261 0.0000 3.0925 2.2497 -0.0030 0.0000 0.5706
5 C :pz 0.5060 0.0000 0.1553 -0.3408 -1.2123 0.0000 0.1140
6 C :pz -1.5497 0.0000 -0.6064 -0.6684 1.4533 0.0000 -1.1984
7 C :pz -0.7663 0.0000 1.8551 -0.4853 -0.6953 0.0000 -0.1950
8 C :dxx 0.0291 -0.0060 -0.0945 -0.2274 -0.1104 -0.0033 -0.1842
9 C :dyy 0.0291 0.0060 -0.0945 -0.2274 -0.1104 0.0033 -0.1842
10 C :dzz -0.0459 -0.0000 0.0005 -0.2331 -0.2055 -0.0000 -0.1113
11 C :dxx 0.3921 0.5090 -0.7358 -1.1078 -1.6118 0.3860 -1.6106
12 C :dyy 0.3921 -0.5090 -0.7358 -1.1078 -1.6118 -0.3860 -1.6106
13 C :dzz 0.0535 0.0000 0.4606 -2.0147 -0.3944 0.0000 -0.4972
14 C :fxxz 0.0832 0.0361 0.0271 -0.0294 -0.0432 0.0435 0.0931
15 C :fyyz 0.0832 -0.0361 0.0271 -0.0294 -0.0432 -0.0435 0.0931
16 C :fzzz 0.0286 -0.0000 0.1418 -0.0700 -0.0378 -0.0000 0.2835
17 O :s 0.1473 -0.0000 -0.0434 0.1360 -0.5168 -0.0000 -0.3331
18 O :s 0.3694 -0.0000 0.2572 0.4835 -1.9960 -0.0000 -1.3463
19 O :s 0.0789 -0.0000 0.3530 0.4843 -1.3320 -0.0000 -1.1688
20 O :s -0.1139 -0.0000 -4.9058 0.8779 12.6538 -0.0000 11.1161
21 O :pz -0.2302 0.0000 0.0282 0.0979 -0.2685 0.0000 -0.7093
22 O :pz -0.8321 0.0000 -0.3583 0.3983 -0.1228 0.0000 0.0379
23 O :pz 2.5191 0.0000 -1.0478 -0.0543 -3.0384 0.0000 -4.2522
24 O :dxx -0.0161 0.0144 0.0358 0.0348 -0.0829 0.0030 -0.0981
25 O :dyy -0.0161 -0.0144 0.0358 0.0348 -0.0829 -0.0030 -0.0981
26 O :dzz 0.0151 -0.0000 0.0587 0.0067 -0.0613 -0.0000 -0.0024
27 O :dxx 0.0304 -0.0148 0.3230 0.3730 -1.0854 -0.6440 -1.2176
28 O :dyy 0.0304 0.0148 0.3230 0.3730 -1.0854 0.6440 -1.2176
29 O :dzz -0.1657 0.0000 0.6716 0.2169 -1.0995 -0.0000 0.7303
30 O :fxxz 0.0600 0.0051 0.0182 -0.0292 0.0003 0.0262 -0.0455
31 O :fyyz 0.0600 -0.0051 0.0182 -0.0292 0.0003 -0.0262 -0.0455
32 O :fzzz 0.0806 -0.0000 -0.0127 0.0113 -0.0245 -0.0000 -0.1867
Orbital 15
1 C :s -0.4516
2 C :s -1.5944
3 C :s 1.4991
4 C :s -0.2526
5 C :pz -0.2205
6 C :pz 1.8441
7 C :pz -0.7463
8 C :dxx -0.1304
9 C :dyy -0.1304
10 C :dzz 0.4449
11 C :dxx 0.2485
12 C :dyy 0.2485
13 C :dzz -0.5924
14 C :fxxz -0.3579
15 C :fyyz -0.3579
16 C :fzzz -0.3943
17 O :s 0.1239
18 O :s 0.8493
19 O :s -0.3268
20 O :s 2.0117
21 O :pz -1.3730
22 O :pz 2.8459
23 O :pz 0.3560
24 O :dxx -0.0246
25 O :dyy -0.0246
26 O :dzz -0.0795
27 O :dxx -0.1548
28 O :dyy -0.1548
29 O :dzz -0.6467
30 O :fxxz -0.1425
31 O :fyyz -0.1425
32 O :fzzz -0.1155
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737
2 C :px -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978
3 C :px -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204
4 C :dxz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617
5 C :dxz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747
6 C :fxxx 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
7 C :fxyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
8 C :fxzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514
9 O :px 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733
10 O :px -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492
11 O :px -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447
12 O :dxz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341
13 O :dxz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056
14 O :fxxx 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
15 O :fxyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
16 O :fxzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271
Orbital 8 9 10 11
1 C :px -0.0000 -0.0438 0.5518 0.2690
2 C :px 0.0000 0.3253 6.1203 0.9457
3 C :px -0.0000 0.3520 -0.5353 -0.2087
4 C :dxz -0.0000 -0.2466 0.6526 -0.1297
5 C :dxz -0.0000 1.3232 0.8452 0.7628
6 C :fxxx -0.2023 -0.0430 -0.8709 0.1114
7 C :fxyy 0.6068 -0.0430 -0.8709 0.1114
8 C :fxzz -0.0000 0.9731 -0.3795 -0.2209
9 O :px 0.0000 1.0115 0.2223 4.2084
10 O :px 0.0000 -2.9365 -1.8269 -6.6964
11 O :px 0.0000 -0.8717 -0.9996 -1.3061
12 O :dxz -0.0000 0.1075 0.0243 0.0380
13 O :dxz -0.0000 -0.0894 0.7753 0.7293
14 O :fxxx -0.0052 0.0806 0.0406 0.3873
15 O :fxyy 0.0155 0.0806 0.0406 0.3873
16 O :fxzz 0.0000 0.1044 -0.0968 0.5198
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7301 -0.2167 -0.3748 0.1064 -0.2416 -2.5899 -2.7737
2 C :py -0.1811 0.4433 -2.1775 -0.3995 -2.0959 7.0396 2.2978
3 C :py -0.2122 -1.5016 0.0247 -1.7173 -0.4299 0.6289 -0.0204
4 C :dyz 0.0643 0.0457 -0.1481 -0.1431 -0.1552 0.4960 0.2617
5 C :dyz 0.0466 -0.1342 -0.3154 -1.1906 -2.1681 1.0226 -0.9747
6 C :fxxy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
7 C :fyyy 0.0019 -0.0440 0.1230 -0.0065 0.0715 -0.4353 -0.2686
8 C :fyzz 0.0192 -0.0477 0.0602 -0.1291 -0.1153 -0.2170 -0.3514
9 O :py 0.8625 0.3777 0.1568 -0.5192 0.0463 -0.0500 0.9733
10 O :py -0.1213 -0.0896 0.1776 -0.0278 2.3894 -1.0824 -0.7492
11 O :py -0.1714 0.6662 1.7430 2.9122 1.4696 -1.7362 1.3447
12 O :dyz -0.0318 0.0040 0.0093 0.0094 -0.0168 0.1224 0.0341
13 O :dyz -0.0068 -0.0175 -0.2329 -0.3840 -0.2711 1.1546 -1.3056
14 O :fxxy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
15 O :fyyy 0.0011 0.0093 0.0082 0.0299 -0.1020 0.0242 0.1001
16 O :fyzz 0.0085 0.0026 0.0516 0.0447 -0.0771 -0.1578 0.0271
Orbital 8 9 10 11
1 C :py 0.0000 -0.0438 0.5518 0.2690
2 C :py -0.0000 0.3253 6.1203 0.9457
3 C :py -0.0000 0.3520 -0.5353 -0.2087
4 C :dyz -0.0000 -0.2466 0.6526 -0.1297
5 C :dyz -0.0000 1.3232 0.8452 0.7628
6 C :fxxy 0.6068 -0.0430 -0.8709 0.1114
7 C :fyyy -0.2023 -0.0430 -0.8709 0.1114
8 C :fyzz 0.0000 0.9731 -0.3795 -0.2209
9 O :py 0.0000 1.0115 0.2223 4.2084
10 O :py 0.0000 -2.9365 -1.8269 -6.6964
11 O :py 0.0000 -0.8717 -0.9996 -1.3061
12 O :dyz -0.0000 0.1075 0.0243 0.0380
13 O :dyz -0.0000 -0.0894 0.7753 0.7293
14 O :fxxy 0.0155 0.0806 0.0406 0.3873
15 O :fyyy -0.0052 0.0806 0.0406 0.3873
16 O :fyzz 0.0000 0.1044 -0.0968 0.5198
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0120 0.0065 0.8673 -0.8111 -0.2262 1.0964
2 C :dxy 1.0180 -0.7720 -0.6321 -0.2773 -0.3299 0.1761
3 C :fxyz 0.0723 -0.0870 -0.7144 -1.3263 -0.2264 0.9472
4 O :dxy 0.0288 -0.0061 0.0442 -0.0520 -1.0942 -0.4819
5 O :dxy -0.0296 1.2881 0.3332 1.3085 0.9746 -0.8566
6 O :fxyz 0.0102 -0.0524 -0.1416 -0.0897 -0.5256 1.3742
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:11:23 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6422
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2650
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -111.6729327697656800
Iter. 1: Coupled cluster CC2 energy : -111.6729151271723595
Iter. 2: Coupled cluster CC2 energy : -111.6741225154164141
Iter. 3: Coupled cluster CC2 energy : -111.6742210373771655
Iter. 4: Coupled cluster CC2 energy : -111.6741855461953179
Iter. 5: Coupled cluster CC2 energy : -111.6741866656156930
Iter. 6: Coupled cluster CC2 energy : -111.6741873337843884
Iter. 7: Coupled cluster CC2 energy : -111.6741873076781957
Iter. 8: Coupled cluster CC2 energy : -111.6741872934081243
Iter. 9: Coupled cluster CC2 energy : -111.6741872953161732
CC2 energy converged to within 0.10D-07 is -111.674187295316
Final 2-norm of the CC vector function: 1.60562469D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total MP2 energy: -111.6729327698
Total CC2 energy: -111.6741872953
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4763440534 12.9619810537
2 0.5701320391 15.5140819667
3 0.7046283809 19.1739135969
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.197843241896123
@@ 1 2 -111.104055256204148
@@ 1 3 -110.969558914453202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1083 %
Double Excitation Contribution : 2.8917 %
||T1||/||T2|| : 5.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.979162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.062749 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071471 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.054974 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.054974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197087
Printed all double excitations greater than 0.034010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0658 %
Double Excitation Contribution : 1.9342 %
||T1||/||T2|| : 7.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976038 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.029060 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.086626 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | -0.029547 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | -0.029547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0732 %
Double Excitation Contribution : 3.9268 %
||T1||/||T2|| : 4.9463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.962598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.064348 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.056139 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.056467 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.055821 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.056467 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.055821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039633
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4477222622 12.1831424950
2 0.4981168339 13.5544485474
3 0.6696389661 18.2218031886
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.226465033154170
@@ 1 2 -111.176070461462416
@@ 1 3 -111.004548329214245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3386 %
Double Excitation Contribution (+/-): 0.1616 % / 0.4998 %
||T1||/||T2|| : 12.2556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931013 |
| 1 1 | 2 3 | 56 | | 0.326166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028114 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.016592 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.017109 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.016580 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024353 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.016580 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5271 %
Double Excitation Contribution (+/-): 0.0982 % / 0.3747 %
||T1||/||T2|| : 14.5077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.330784 |
| 1 1 | 2 3 | 56 | | 0.932400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.032168 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.018990 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.014091 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.014091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.4073 % / 0.7880 %
||T1||/||T2|| : 9.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.968868 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.026952 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.023394 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.027132 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | -0.023308 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026834 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.023394 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.027132 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | -0.023308 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470872867 12.1658639351
2 0.6320995955 17.2003049513
3 0.6832002518 18.5908245447
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.227100008567291
@@ 2 2 -111.042087699846221
@@ 2 3 -110.990987043491330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8857 %
Double Excitation Contribution : 3.1143 %
||T1||/||T2|| : 5.5776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.977913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071162 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091464 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.035727 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.040876 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.040544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution : 2.2024 %
||T1||/||T2|| : 6.6637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.968036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.030254 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.050954 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.038613 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.036196 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.033994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9257 %
Double Excitation Contribution : 4.0743 %
||T1||/||T2|| : 4.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.948068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069150 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057356 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.057673 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.046823 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058879 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849603240 10.4753032807
2 0.5754205195 15.6579888395
3 0.6619582461 18.0128001660
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.289226971362865
@@ 2 2 -111.098766775776639
@@ 2 3 -111.012229049202517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5101 %
Double Excitation Contribution (+/-): 0.1009 % / 0.3890 %
||T1||/||T2|| : 14.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932180 |
| 2 1 | 2 3 | 32 | | 0.291971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016894 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026901 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015982 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.017642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.013999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1418 % / 0.4712 %
||T1||/||T2|| : 12.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.322800 |
| 2 1 | 2 3 | 32 | | 0.911437 |
| 2 1 | 3 3 | 33 | | -0.218334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.016872 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.023946 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.4003 % / 0.9239 %
||T1||/||T2|| : 8.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.925008 |
| 2 1 | 2 2 | 17 | | 0.278377 |
| 2 1 | 3 2 | 18 | | -0.203490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025180 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.024413 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026221 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.027893 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.023107 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.023473 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.027788 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.023598 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470872867 12.1658639351
2 0.6320995955 17.2003049513
3 0.6832002518 18.5908245447
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.227100008567277
@@ 3 2 -111.042087699846249
@@ 3 3 -110.990987043491316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8857 %
Double Excitation Contribution : 3.1143 %
||T1||/||T2|| : 5.5776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.977913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071162 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.091464 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.035727 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.040544 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.040876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7976 %
Double Excitation Contribution : 2.2024 %
||T1||/||T2|| : 6.6637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.968036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.030254 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.038613 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.050954 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.036196 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.033994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9257 %
Double Excitation Contribution : 4.0743 %
||T1||/||T2|| : 4.8522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.948068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058879 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055785 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069150 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057356 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.057673 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.046823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3849603240 10.4753032807
2 0.5754205195 15.6579888395
3 0.6619582461 18.0128001660
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.289226971362865
@@ 3 2 -111.098766775776639
@@ 3 3 -111.012229049202503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5101 %
Double Excitation Contribution (+/-): 0.1009 % / 0.3890 %
||T1||/||T2|| : 14.2515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932180 |
| 3 1 | 2 3 | 32 | | 0.291971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.016894 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026901 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.017642 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199509
Printed all double excitations greater than 0.013999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.1418 % / 0.4712 %
||T1||/||T2|| : 12.7336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.322800 |
| 3 1 | 2 3 | 32 | | 0.911437 |
| 3 1 | 3 3 | 33 | | -0.218334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.016872 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.023946 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.4003 % / 0.9239 %
||T1||/||T2|| : 8.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.925008 |
| 3 1 | 2 2 | 17 | | 0.278377 |
| 3 1 | 3 2 | 18 | | -0.203490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.027788 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026522 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025180 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024413 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026221 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.027893 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.023107 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.023473 |
| 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.023598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8291549007 22.5624525737
2 0.8304646174 22.5980917768
3 0.9173253209 24.9616917534
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.845032394573806
@@ 4 2 -110.843722677919800
@@ 4 3 -110.756861974384549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9950 %
Double Excitation Contribution : 3.0050 %
||T1||/||T2|| : 5.6814
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 | 34 | | 0.659293 |
| 3 2 | 1 1 | 19 | | -0.659293 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.038146 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.038146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6861 %
Double Excitation Contribution : 3.3139 %
||T1||/||T2|| : 5.4015
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 | 34 | | 0.665008 |
| 3 2 | 1 1 | 19 | | 0.665008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.039767 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.036491 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.039767 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.036491 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.038977 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.038977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9562 %
Double Excitation Contribution : 3.0438 %
||T1||/||T2|| : 5.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.980521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.080097 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.053315 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.041508 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.049114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8040084795 21.8781836442
2 0.8290594204 22.5598544204
3 0.8905618389 24.2334203614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.870178815799804
@@ 4 2 -110.845127874952780
@@ 4 3 -110.783625456401595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1421 %
Double Excitation Contribution (+/-): 0.2544 % / 0.6035 %
||T1||/||T2|| : 10.7499
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 | 34 | | 0.624531 |
| 2 3 | 2 1 | 35 | | 0.202378 |
| 3 2 | 1 1 | 19 | | 0.624531 |
| 3 2 | 2 1 | 20 | | 0.202378 |
| 4 1 | 1 3 | 13 | | 0.264305 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005118 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003961 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004342 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.005118 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | 0.003961 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.004828 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.004573 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.004828 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | -0.004342 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.004573 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.004660 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004017 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.003737 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.004949 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005204 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005717 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.004862 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (+) 2491 | 0.004441 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005204 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.004862 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (+) 3542 | 0.004441 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005717 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004017 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.004660 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.003737 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | 0.004949 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.009563 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.009999 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.011913 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.013550 |
| 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | 0.004132 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.014901 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013983 |
| 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | 0.004132 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.003803 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.003712 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.013332 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012057 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.004834 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005280 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.014901 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013983 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.004193 |
| 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.004231 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.003803 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.003712 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.004869 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005252 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.004917 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.013332 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.004193 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.011672 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012057 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | 0.003764 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.003940 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.006075 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005950 |
| 3 1 2 1 | 7 23 1 3 | 25 77 | (+) 9757 | 0.004154 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.012553 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.017200 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.004837 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.006541 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006315 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.007413 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | 0.008862 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.004267 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.004689 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.004869 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.005252 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.004917 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | 0.003764 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.004640 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.005433 |
| 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.004231 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.006075 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005950 |
| 2 1 3 1 | 7 15 1 2 | 40 42 | (+) 8092 | 0.004154 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.012553 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.017200 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.004837 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006541 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006315 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.007413 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.008862 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004267 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.004689 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.007108 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004834 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.003823 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.005280 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.009563 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.009999 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.011913 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.013550 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.003940 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.003823 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.011672 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.007108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.003705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.3085 % / 0.8021 %
||T1||/||T2|| : 9.4360
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 | 34 | | -0.665402 |
| 3 2 | 1 1 | 19 | | 0.665402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006535 |
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.005931 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004289 |
| 3 2 1 1 | 1 1 3 1 | 31 1 | (-) 31 | -0.005402 |
| 3 2 1 1 | 3 1 3 1 | 33 1 | (-) 33 | 0.004949 |
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | -0.006705 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1187 | -0.005080 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | -0.005931 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1264 | -0.005080 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1483 | -0.004289 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (+) 2341 | -0.007658 |
| 3 2 1 1 | 1 1 1 3 | 1 31 | (-) 2341 | -0.005402 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.017439 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.010111 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.007500 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010111 |
| 3 2 1 1 | 1 3 1 3 | 1 33 | (-) 2497 | 0.004949 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.007500 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.005088 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.005144 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | 0.005385 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005088 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005385 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | -0.005088 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005385 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.005144 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | 0.005088 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.005385 |
| 4 1 2 2 | 4 10 1 1 | 49 55 | (-) 4261 | 0.005703 |
| 1 1 3 2 | 22 1 1 1 | 73 46 | (-) 3583 | -0.005703 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.010617 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.011138 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.013144 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.014948 |
| 4 1 1 1 | 6 16 3 2 | 18 43 | (-) 8118 | 0.004504 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.018892 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015713 |
| 4 1 1 1 | 3 24 1 3 | 3 78 | (-) 9783 | -0.004504 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.015583 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012985 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.004928 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.006145 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.018892 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015713 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.005204 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.005453 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.005720 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.005335 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.015583 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.013586 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012985 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004382 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | -0.006624 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | 0.006501 |
| 3 1 2 1 | 7 23 1 3 | 25 77 | (+) 9757 | -0.004485 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.013350 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.019238 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.005204 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.006476 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006619 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.008026 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.009831 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.004840 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | 0.005095 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.005453 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.005720 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.005335 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.005204 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.006624 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.006501 |
| 2 1 3 1 | 7 15 1 2 | 40 42 | (+) 8092 | 0.004485 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.013350 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.019238 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.005204 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.006476 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006619 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.008026 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | 0.009831 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.004840 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.005095 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.008321 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.004928 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.004446 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.006145 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.010617 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.011138 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.013144 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.014948 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | 0.004382 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.004446 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.013586 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.004215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4475 %
Double Excitation Contribution (+/-): 0.1108 % / 0.4417 %
||T1||/||T2|| : 13.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.959176 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.018319 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014866
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -111.6741872953161732
Iter. 1: Coupled cluster CCSD energy : -111.6811357915787539
Iter. 2: Coupled cluster CCSD energy : -111.6851839215500064
Iter. 3: Coupled cluster CCSD energy : -111.6850862753630196
Iter. 4: Coupled cluster CCSD energy : -111.6850722616672584
Iter. 5: Coupled cluster CCSD energy : -111.6850767926315058
Iter. 6: Coupled cluster CCSD energy : -111.6850758452236221
Iter. 7: Coupled cluster CCSD energy : -111.6850758802141570
Iter. 8: Coupled cluster CCSD energy : -111.6850758837668423
CCSD energy converged to within 0.10D-07 is -111.685075883767
Final 2-norm of the CC vector function: 1.42629064D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.6741872953
Total CCSD energy: -111.6850758838
+--------------------------------------------+
! 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: 13665
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 0.4743462716 12.9076186454
2 0.5650300747 15.3752504531
3 0.7098127263 19.3149868113
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.210729612155617
@@ 1 2 -111.120045809058738
@@ 1 3 -110.975263157508422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9366 %
Double Excitation Contribution : 4.0634 %
||T1||/||T2|| : 4.8590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.067388 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.088955 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.045271 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.061261 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.061261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195894
Printed all double excitations greater than 0.040316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7107 %
Double Excitation Contribution : 3.2893 %
||T1||/||T2|| : 5.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.969345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.045481 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.116770 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.041989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196683
Printed all double excitations greater than 0.036273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7912 %
Double Excitation Contribution : 4.2088 %
||T1||/||T2|| : 4.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.959278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.060666 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.059936 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.046124 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.049373 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.052484 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.049373 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.052484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.4470289600 12.1642767843
2 0.4975261427 13.5383750231
3 0.6723034954 18.2943087189
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.238046923739219
@@ 1 2 -111.187549741082805
@@ 1 3 -111.012772388371133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1160 %
Double Excitation Contribution (+/-): 0.1582 % / 0.7258 %
||T1||/||T2|| : 10.5887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935887 |
| 1 1 | 2 3 | 56 | | 0.308500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034551 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020646 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028447 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3239 %
Double Excitation Contribution (+/-): 0.0923 % / 0.5838 %
||T1||/||T2|| : 12.1205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.312149 |
| 1 1 | 2 3 | 56 | | 0.937630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.041089 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.023870 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.016701 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.016701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7863 %
Double Excitation Contribution (+/-): 0.3609 % / 0.8528 %
||T1||/||T2|| : 9.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.966014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.024499 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.022457 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.023140 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.025150 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.026194 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.025150 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.026194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4428813877 12.0514156015
2 0.6302167418 17.1490698970
3 0.6875567544 18.7093710100
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.242194496017206
@@ 2 2 -111.054859141954196
@@ 2 3 -110.997519129370843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3028 %
Double Excitation Contribution : 4.6972 %
||T1||/||T2|| : 4.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082067 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118923 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047324 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.049088 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.046300 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.045339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7627 %
Double Excitation Contribution : 3.2373 %
||T1||/||T2|| : 5.4671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.963086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.038555 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.065927 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046308 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.041892 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.045771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.035985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5546 %
Double Excitation Contribution : 4.4454 %
||T1||/||T2|| : 4.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.942091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.049458 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066716 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055885 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.053045 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.044884 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.052629 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042168
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3839919674 10.4489529585
2 0.5728376108 15.5877043172
3 0.6650005835 18.0955863773
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.301083916364803
@@ 2 2 -111.112238272974267
@@ 2 3 -111.020075300272737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2849 %
Double Excitation Contribution (+/-): 0.0964 % / 0.6187 %
||T1||/||T2|| : 11.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932839 |
| 2 1 | 2 3 | 32 | | 0.286649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022967 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037082 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | 0.017182 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.018130 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.021242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.1417 % / 0.7850 %
||T1||/||T2|| : 10.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.315958 |
| 2 1 | 2 3 | 32 | | 0.912146 |
| 2 1 | 3 3 | 33 | | -0.219069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.020239 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.019784 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.032758 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.031573 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6370 %
Double Excitation Contribution (+/-): 0.3321 % / 1.0309 %
||T1||/||T2|| : 8.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.916575 |
| 2 1 | 2 2 | 17 | | 0.294010 |
| 2 1 | 3 2 | 18 | | -0.215129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024374 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.025978 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025435 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.025198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023349
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4428813877 12.0514156015
2 0.6302167418 17.1490698970
3 0.6875567544 18.7093710100
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.242194496017220
@@ 3 2 -111.054859141954211
@@ 3 3 -110.997519129370858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3028 %
Double Excitation Contribution : 4.6972 %
||T1||/||T2|| : 4.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082067 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.118923 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047324 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.049088 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.045339 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.046300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7627 %
Double Excitation Contribution : 3.2373 %
||T1||/||T2|| : 5.4671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.963086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.038555 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046308 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.065927 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.041892 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.045771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.035985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5546 %
Double Excitation Contribution : 4.4454 %
||T1||/||T2|| : 4.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.942091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.049458 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.052629 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052079 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066716 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055885 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.053045 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.044884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.195504
Printed all double excitations greater than 0.042168
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3839919674 10.4489529585
2 0.5728376108 15.5877043172
3 0.6650005835 18.0955863773
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.301083916364803
@@ 3 2 -111.112238272974295
@@ 3 3 -111.020075300272737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2849 %
Double Excitation Contribution (+/-): 0.0964 % / 0.6187 %
||T1||/||T2|| : 11.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932839 |
| 3 1 | 2 3 | 32 | | 0.286649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.022967 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037082 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | 0.017182 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.021242 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.018130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.1417 % / 0.7850 %
||T1||/||T2|| : 10.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.315958 |
| 3 1 | 2 3 | 32 | | 0.912146 |
| 3 1 | 3 3 | 33 | | -0.219069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.020239 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.019784 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.032758 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.031573 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6370 %
Double Excitation Contribution (+/-): 0.3321 % / 1.0309 %
||T1||/||T2|| : 8.5070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.916575 |
| 3 1 | 2 2 | 17 | | 0.294010 |
| 3 1 | 3 2 | 18 | | -0.215129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025435 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.025198 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024374 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.025978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.8232964087 22.4030348952
2 0.8266113741 22.4932396930
3 0.9020678434 24.5465146700
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.861779475089250
@@ 4 2 -110.858464509665041
@@ 4 3 -110.783008040373730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2463 %
Double Excitation Contribution : 6.7537 %
||T1||/||T2|| : 3.7157
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 | 34 | | 0.645956 |
| 3 2 | 1 1 | 19 | | 0.645956 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.114579 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.075658 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.053799 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.075658 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.053799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.193128
Printed all double excitations greater than 0.051976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0827 %
Double Excitation Contribution : 3.9173 %
||T1||/||T2|| : 4.9525
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 | 34 | | 0.654419 |
| 3 2 | 1 1 | 19 | | -0.654419 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.045337 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.045337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3279 %
Double Excitation Contribution : 9.6721 %
||T1||/||T2|| : 3.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.938469 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.172127 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.095087 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.071765 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.095087 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.063679 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.071765 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | 0.070195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.190082
Printed all double excitations greater than 0.062200
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.8018005134 21.8181018294
2 0.8207357447 22.3333556841
3 0.8848242151 24.0772916741
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.883275370382506
@@ 4 2 -110.864340139059635
@@ 4 3 -110.800251668714154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9898 %
Double Excitation Contribution (+/-): 0.2348 % / 0.7754 %
||T1||/||T2|| : 9.8988
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 | 34 | | 0.623721 |
| 2 3 | 2 1 | 35 | | 0.205037 |
| 3 2 | 1 1 | 19 | | 0.623721 |
| 3 2 | 2 1 | 20 | | 0.205037 |
| 4 1 | 1 3 | 13 | | 0.254172 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.021060 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.021060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9342 %
Double Excitation Contribution (+/-): 0.2761 % / 1.7896 %
||T1||/||T2|| : 6.8854
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 | 34 | | -0.657126 |
| 3 2 | 1 1 | 19 | | 0.657126 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.060991 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.039365 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.039365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9950 %
Double Excitation Contribution (+/-): 0.1119 % / 0.8931 %
||T1||/||T2|| : 9.9250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.960230 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.028252 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.034928 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020050
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -111.6850758837668423
Iter. 1: Coupled cluster CC3 energy : -111.6931983067545815
Iter. 2: Coupled cluster CC3 energy : -111.6933393539327994
Iter. 3: Coupled cluster CC3 energy : -111.6934889849551666
Iter. 4: Coupled cluster CC3 energy : -111.6935029786392022
Iter. 5: Coupled cluster CC3 energy : -111.6934993026842875
Iter. 6: Coupled cluster CC3 energy : -111.6934997304294797
Iter. 7: Coupled cluster CC3 energy : -111.6934997180265441
Iter. 8: Coupled cluster CC3 energy : -111.6934997121147433
CC3 energy converged to within 0.10D-07 is -111.693499712115
Final 2-norm of the CC vector function: 5.56841685D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.6850758838
Total CC3 energy: -111.6934997121
+--------------------------------------------+
! 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: 13665
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= 0.709813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4729895875 12.8707013927
2 0.5635004196 15.3336264192
3 0.7087006771 19.2847264132
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.220510124617462
@@ 1 2 -111.129999292550337
@@ 1 3 -110.984799035060746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1063 %
Double Excitation Contribution : 4.8937 %
||T1||/||T2|| : 4.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077990 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096688 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049293 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068993 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3073 %
Double Excitation Contribution : 3.6927 %
||T1||/||T2|| : 5.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047920 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122858 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5377 %
Double Excitation Contribution : 5.4623 %
||T1||/||T2|| : 4.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.073595 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.065961 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059533 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.060939 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.059436 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.060939 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.059436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
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= 0.708701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472990 12.870700
2 0.563500 15.333625
3 0.708699 19.284668
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.984801169008819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1063 %
Double Excitation Contribution : 4.8937 %
||T1||/||T2|| : 4.4085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077990 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096688 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049293 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068993 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3073 %
Double Excitation Contribution : 3.6927 %
||T1||/||T2|| : 5.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047920 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122858 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5377 %
Double Excitation Contribution : 5.4623 %
||T1||/||T2|| : 4.1602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.073595 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.065961 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059533 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.060939 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.059436 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.060939 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.059436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
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= 0.563500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473076 12.873053
2 0.563558 15.335203
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.129941360934723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1478 %
Double Excitation Contribution : 4.8522 %
||T1||/||T2|| : 4.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.969145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077365 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096248 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049111 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068649 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3257 %
Double Excitation Contribution : 3.6743 %
||T1||/||T2|| : 5.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.047791 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.122552 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | -0.042561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038337
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473128 12.874477
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.220371367242436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1709 %
Double Excitation Contribution : 4.8291 %
||T1||/||T2|| : 4.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.969266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.077017 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.096005 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049016 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.068449 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.068449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043950
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.672303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4462397351 12.1428008805
2 0.4977038030 13.5432094063
3 0.6723253953 18.2949046459
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.247259977053830
@@ 1 2 -111.195795909109449
@@ 1 3 -111.021174316803496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9488 %
Double Excitation Contribution (+/-): 0.1901 % / 0.8611 %
||T1||/||T2|| : 9.7022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935258 |
| 1 1 | 2 3 | 56 | | 0.307673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037920 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021738 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031832 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6763 %
||T1||/||T2|| : 11.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.300374 |
| 1 1 | 2 3 | 56 | | 0.940855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045022 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024611 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018494 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.4888 % / 1.0920 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.964013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028068 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.028546 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029292 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030543 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.029430 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030543 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.029430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
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= 0.672325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446240 12.142801
2 0.497704 13.543210
3 0.672325 18.294906
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.021174252128475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9488 %
Double Excitation Contribution (+/-): 0.1901 % / 0.8611 %
||T1||/||T2|| : 9.7022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935258 |
| 1 1 | 2 3 | 56 | | 0.307673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037920 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021738 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031832 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2133 %
Double Excitation Contribution (+/-): 0.1103 % / 0.6763 %
||T1||/||T2|| : 11.2304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.300374 |
| 1 1 | 2 3 | 56 | | 0.940855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.045022 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024611 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018494 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.4888 % / 1.0920 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.964013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028068 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.028546 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029292 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030543 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.029430 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030543 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.029430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
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= 0.497704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446315 12.144859
2 0.497708 13.543322
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.195791788457484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.1885 % / 0.8542 %
||T1||/||T2|| : 9.7419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935297 |
| 1 1 | 2 3 | 56 | | 0.307706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037698 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021688 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031668 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2192 %
Double Excitation Contribution (+/-): 0.1093 % / 0.6715 %
||T1||/||T2|| : 11.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.300990 |
| 1 1 | 2 3 | 56 | | 0.940693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.044774 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.024579 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | -0.018409 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | -0.018409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.017673
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446337 12.145458
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.247162325736824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9594 %
Double Excitation Contribution (+/-): 0.1881 % / 0.8525 %
||T1||/||T2|| : 9.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.935317 |
| 1 1 | 2 3 | 56 | | 0.307679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037647 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.021677 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031629 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.687557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417780250 12.0213915751
2 0.6292007819 17.1214242213
3 0.6865371244 18.6816254668
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.251721687066038
@@ 2 2 -111.064298930221398
@@ 2 3 -111.006962587700670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051802 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.051029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1853 %
Double Excitation Contribution : 3.8147 %
||T1||/||T2|| : 5.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072744 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051570 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047450 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2689 %
Double Excitation Contribution : 5.7311 %
||T1||/||T2|| : 4.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935670 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079911 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.063048 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064821 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050717 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064509 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.059175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047879
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= 0.686537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441778 12.021400
2 0.629201 17.121443
3 0.686536 18.681596
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.006963672404240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051802 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.051029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1853 %
Double Excitation Contribution : 3.8147 %
||T1||/||T2|| : 5.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072744 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051570 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047450 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2689 %
Double Excitation Contribution : 5.7311 %
||T1||/||T2|| : 4.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.935669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079911 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.063048 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | -0.064821 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.050717 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064509 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.059175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047879
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= 0.629201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441807 12.022173
2 0.629249 17.122737
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.064250670140595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5580 %
Double Excitation Contribution : 5.4420 %
||T1||/||T2|| : 4.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092848 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127035 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049928 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050084 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051704 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194482
Printed all double excitations greater than 0.046656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1948 %
Double Excitation Contribution : 3.8052 %
||T1||/||T2|| : 5.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043942 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.072651 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.051493 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.047339 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.048770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039014
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441896 12.024612
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.251603338835167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6019 %
Double Excitation Contribution : 5.3981 %
||T1||/||T2|| : 4.1863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092119 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.126534 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049797 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050049 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | -0.051414 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | -0.050622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.665001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3838512772 10.4451245829
2 0.5721981001 15.5703023454
3 0.6643129837 18.0768758354
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.309648434933735
@@ 2 2 -111.121301612038152
@@ 2 3 -111.029186728404810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1779 %
Double Excitation Contribution (+/-): 0.1112 % / 0.7109 %
||T1||/||T2|| : 10.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932477 |
| 2 1 | 2 3 | 32 | | 0.285878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020055 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.1662 % / 0.9224 %
||T1||/||T2|| : 9.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.315757 |
| 2 1 | 2 3 | 32 | | 0.911453 |
| 2 1 | 3 3 | 33 | | -0.218583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022504 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022331 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037151 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033890 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2429 %
Double Excitation Contribution (+/-): 0.4372 % / 1.3200 %
||T1||/||T2|| : 7.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.914900 |
| 2 1 | 2 2 | 17 | | 0.291542 |
| 2 1 | 3 2 | 18 | | -0.216134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027514 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031798 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031143 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026511
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= 0.664313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383851 10.445121
2 0.572198 15.570301
3 0.664311 18.076826
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.029188575289908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1779 %
Double Excitation Contribution (+/-): 0.1112 % / 0.7109 %
||T1||/||T2|| : 10.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932477 |
| 2 1 | 2 3 | 32 | | 0.285877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020055 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.1662 % / 0.9224 %
||T1||/||T2|| : 9.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.315755 |
| 2 1 | 2 3 | 32 | | 0.911454 |
| 2 1 | 3 3 | 33 | | -0.218583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022504 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022331 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037151 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033890 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2429 %
Double Excitation Contribution (+/-): 0.4372 % / 1.3200 %
||T1||/||T2|| : 7.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.914900 |
| 2 1 | 2 2 | 17 | | 0.291542 |
| 2 1 | 3 2 | 18 | | -0.216134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027514 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | 0.031798 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031143 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026511
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= 0.572198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383884 10.446008
2 0.572254 15.571813
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.121246104192679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1804 %
Double Excitation Contribution (+/-): 0.1108 % / 0.7087 %
||T1||/||T2|| : 11.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932507 |
| 2 1 | 2 3 | 32 | | 0.285844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025756 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039482 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.020006 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9151 %
Double Excitation Contribution (+/-): 0.1656 % / 0.9194 %
||T1||/||T2|| : 9.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.315621 |
| 2 1 | 2 3 | 32 | | 0.911521 |
| 2 1 | 3 3 | 33 | | -0.218587 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 2 2 | 29 46 | (-) 3539 | 0.022460 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.022268 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.037053 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033838 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020832
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383950 10.447807
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.309549840823564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.1102 % / 0.7038 %
||T1||/||T2|| : 11.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932569 |
| 2 1 | 2 3 | 32 | | 0.285794 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025563 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039321 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.019907 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018044
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.687557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417780250 12.0213915751
2 0.6292007819 17.1214242213
3 0.6865371244 18.6816254668
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.251721687066038
@@ 3 2 -111.064298930221369
@@ 3 3 -111.006962587700656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.051029 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1853 %
Double Excitation Contribution : 3.8147 %
||T1||/||T2|| : 5.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051570 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072744 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047450 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2689 %
Double Excitation Contribution : 5.7311 %
||T1||/||T2|| : 4.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935670 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064509 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.059175 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079911 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.063048 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064821 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047879
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= 0.686537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441778 12.021400
2 0.629201 17.121443
3 0.686536 18.681596
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.006963672404240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5434 %
Double Excitation Contribution : 5.4566 %
||T1||/||T2|| : 4.1625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.093090 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127209 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049966 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050092 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.051029 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194467
Printed all double excitations greater than 0.046719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1853 %
Double Excitation Contribution : 3.8147 %
||T1||/||T2|| : 5.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.044055 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051570 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072744 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047450 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2689 %
Double Excitation Contribution : 5.7311 %
||T1||/||T2|| : 4.0557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.935669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.062685 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064509 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.059175 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079911 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.063048 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | -0.064821 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047879
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= 0.629201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441807 12.022173
2 0.629249 17.122737
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.064250670140567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5580 %
Double Excitation Contribution : 5.4420 %
||T1||/||T2|| : 4.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092848 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.127035 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049928 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050084 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050925 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194482
Printed all double excitations greater than 0.046656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1948 %
Double Excitation Contribution : 3.8052 %
||T1||/||T2|| : 5.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.043942 |
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.051493 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.072651 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.047339 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.048770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039014
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441896 12.024612
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.251603338835167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6019 %
Double Excitation Contribution : 5.3981 %
||T1||/||T2|| : 4.1863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.092119 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.126534 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.049797 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | -0.050049 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | -0.050622 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | -0.051414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.665001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3838512772 10.4451245829
2 0.5721981001 15.5703023454
3 0.6643129837 18.0768758354
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.309648434933735
@@ 3 2 -111.121301612038124
@@ 3 3 -111.029186728404795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1779 %
Double Excitation Contribution (+/-): 0.1112 % / 0.7109 %
||T1||/||T2|| : 10.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932477 |
| 3 1 | 2 3 | 32 | | 0.285878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023634 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.1662 % / 0.9224 %
||T1||/||T2|| : 9.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.315757 |
| 3 1 | 2 3 | 32 | | 0.911453 |
| 3 1 | 3 3 | 33 | | -0.218583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022504 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022331 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037151 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033890 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2429 %
Double Excitation Contribution (+/-): 0.4372 % / 1.3200 %
||T1||/||T2|| : 7.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.914900 |
| 3 1 | 2 2 | 17 | | 0.291542 |
| 3 1 | 3 2 | 18 | | -0.216134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031143 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028656 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027514 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026511
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= 0.664313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383851 10.445121
2 0.572198 15.570301
3 0.664311 18.076826
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.029188575289893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1779 %
Double Excitation Contribution (+/-): 0.1112 % / 0.7109 %
||T1||/||T2|| : 10.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932477 |
| 3 1 | 2 3 | 32 | | 0.285877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025833 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039547 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023634 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9114 %
Double Excitation Contribution (+/-): 0.1662 % / 0.9224 %
||T1||/||T2|| : 9.5319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.315755 |
| 3 1 | 2 3 | 32 | | 0.911454 |
| 3 1 | 3 3 | 33 | | -0.218583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022504 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022331 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037151 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033890 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2429 %
Double Excitation Contribution (+/-): 0.4372 % / 1.3200 %
||T1||/||T2|| : 7.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.914900 |
| 3 1 | 2 2 | 17 | | 0.291542 |
| 3 1 | 3 2 | 18 | | -0.216134 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027777 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031143 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.028656 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027514 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | 0.031798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198235
Printed all double excitations greater than 0.026511
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= 0.572198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383884 10.446008
2 0.572254 15.571813
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.121246104192664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1804 %
Double Excitation Contribution (+/-): 0.1108 % / 0.7087 %
||T1||/||T2|| : 11.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932507 |
| 3 1 | 2 3 | 32 | | 0.285844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025756 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039482 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023580 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.020006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9151 %
Double Excitation Contribution (+/-): 0.1656 % / 0.9194 %
||T1||/||T2|| : 9.5483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.315621 |
| 3 1 | 2 3 | 32 | | 0.911521 |
| 3 1 | 3 3 | 33 | | -0.218587 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | (-) 3524 | 0.022460 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.022268 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.037053 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033838 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020832
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383950 10.447807
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.309549840823564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1861 %
Double Excitation Contribution (+/-): 0.1102 % / 0.7038 %
||T1||/||T2|| : 11.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932569 |
| 3 1 | 2 3 | 32 | | 0.285794 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.025563 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.039321 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023461 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.019907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.902068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8183763861 22.2691542707
2 0.8244231257 22.4336944249
3 0.8940280170 24.3277398656
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.875123326010097
@@ 4 2 -110.869076586418913
@@ 4 3 -110.799471695093644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3625 %
Double Excitation Contribution : 10.6375 %
||T1||/||T2|| : 2.8984
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 | 34 | | 0.629797 |
| 3 2 | 1 1 | 19 | | 0.629797 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.172384 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.101644 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072720 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.101644 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.189063
Printed all double excitations greater than 0.065230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0394 %
Double Excitation Contribution : 4.9606 %
||T1||/||T2|| : 4.3771
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 | 34 | | 0.651711 |
| 3 2 | 1 1 | 19 | | -0.651711 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046793 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046793 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055536 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.194976
Printed all double excitations greater than 0.044545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4717 %
Double Excitation Contribution : 16.5283 %
||T1||/||T2|| : 2.2473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.887171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.262826 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.132980 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.097331 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.132980 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.097331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.182726
Printed all double excitations greater than 0.081310
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= 0.894028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818392 22.269568
2 0.824427 22.433801
3 0.894054 24.328448
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.799445654408316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3760 %
Double Excitation Contribution : 10.6240 %
||T1||/||T2|| : 2.9005
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 | 34 | | 0.629862 |
| 3 2 | 1 1 | 19 | | 0.629862 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.172167 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.101581 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072668 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.101581 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.189078
Printed all double excitations greater than 0.065189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0419 %
Double Excitation Contribution : 4.9581 %
||T1||/||T2|| : 4.3782
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 | 34 | | 0.651724 |
| 3 2 | 1 1 | 19 | | -0.651724 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046782 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046782 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055512 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4924 %
Double Excitation Contribution : 16.5076 %
||T1||/||T2|| : 2.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.887355 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.262496 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.132943 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.097283 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.132943 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.097283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.182748
Printed all double excitations greater than 0.081259
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= 0.824427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818516 22.272953
2 0.824455 22.434574
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.869044256366493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5012 %
Double Excitation Contribution : 10.4988 %
||T1||/||T2|| : 2.9197
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 | 34 | | 0.630394 |
| 3 2 | 1 1 | 19 | | 0.630394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.170360 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.100838 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072165 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.100838 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.189210
Printed all double excitations greater than 0.064804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0682 %
Double Excitation Contribution : 4.9318 %
||T1||/||T2|| : 4.3905
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 | 34 | | 0.651824 |
| 3 2 | 1 1 | 19 | | -0.651824 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.046577 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.046577 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.055209 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.055209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044416
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818522 22.273130
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.874977219300291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5012 %
Double Excitation Contribution : 10.4988 %
||T1||/||T2|| : 2.9197
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 | 34 | | 0.630394 |
| 3 2 | 1 1 | 19 | | 0.630394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.170360 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.100838 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.072165 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.100838 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.072165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.189210
Printed all double excitations greater than 0.064804
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.884824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8007783181 21.7902864816
2 0.8155933179 22.1934231315
3 0.8837357541 24.0476731452
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.892721393987784
@@ 4 2 -110.877906394248143
@@ 4 3 -110.809763958003913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution (+/-): 0.3048 % / 0.9734 %
||T1||/||T2|| : 8.7883
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 | 34 | | 0.625501 |
| 2 3 | 2 1 | 35 | | 0.201426 |
| 3 2 | 1 1 | 19 | | 0.625501 |
| 3 2 | 2 1 | 20 | | 0.201426 |
| 4 1 | 1 3 | 13 | | 0.246387 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025790 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6906 %
Double Excitation Contribution (+/-): 0.3634 % / 2.9460 %
||T1||/||T2|| : 5.4053
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 | 34 | | -0.653136 |
| 3 2 | 1 1 | 19 | | 0.653136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.093639 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053535 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.038024 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053535 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.038024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.1335 % / 1.0743 %
||T1||/||T2|| : 9.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.960699 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023455 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023455 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.031469 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021979
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= 0.883736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800777 21.790241
2 0.815592 22.193389
3 0.883736 24.047669
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.809764122976119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution (+/-): 0.3048 % / 0.9734 %
||T1||/||T2|| : 8.7883
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 | 34 | | 0.625502 |
| 2 3 | 2 1 | 35 | | 0.201426 |
| 3 2 | 1 1 | 19 | | 0.625502 |
| 3 2 | 2 1 | 20 | | 0.201426 |
| 4 1 | 1 3 | 13 | | 0.246382 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025790 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6906 %
Double Excitation Contribution (+/-): 0.3634 % / 2.9460 %
||T1||/||T2|| : 5.4053
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 | 34 | | -0.653136 |
| 3 2 | 1 1 | 19 | | 0.653136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.093639 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053535 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.038024 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053535 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.038024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.196663
Printed all double excitations greater than 0.036383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7923 %
Double Excitation Contribution (+/-): 0.1334 % / 1.0743 %
||T1||/||T2|| : 9.0443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.960701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023455 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023455 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.031469 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.036934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021979
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= 0.815592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800783 21.790407
2 0.815727 22.197060
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= 0.815727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800783 21.790412
2 0.815727 22.197064
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.877772580443960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7279 %
Double Excitation Contribution (+/-): 0.3031 % / 0.9690 %
||T1||/||T2|| : 8.8098
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 | 34 | | 0.625545 |
| 2 3 | 2 1 | 35 | | 0.201413 |
| 3 2 | 1 1 | 19 | | 0.625545 |
| 3 2 | 2 1 | 20 | | 0.201413 |
| 4 1 | 1 3 | 13 | | 0.246351 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025672 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7308 %
Double Excitation Contribution (+/-): 0.3609 % / 2.9083 %
||T1||/||T2|| : 5.4395
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 | 34 | | -0.653264 |
| 3 2 | 1 1 | 19 | | 0.653264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.092599 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.053161 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | -0.037752 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.053161 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | -0.037752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036162
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800787 21.790533
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.892712326531850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.3027 % / 0.9681 %
||T1||/||T2|| : 8.8142
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 | 34 | | 0.625552 |
| 2 3 | 2 1 | 35 | | 0.201416 |
| 3 2 | 1 1 | 19 | | 0.625552 |
| 3 2 | 2 1 | 20 | | 0.201416 |
| 4 1 | 1 3 | 13 | | 0.246347 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025652 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.025652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.3704908199
Total MP2 energy: -111.6729327698
Total CC2 energy: -111.6741872953
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4763441 | 12.96198 | 104545.435 | 97.11 |
| ^1A1 | 2 | 0.5701320 | 15.51408 | 125129.518 | 98.07 |
| ^1A1 | 3 | 0.7046284 | 19.17391 | 154648.053 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4477223 | 12.18314 | 98263.678 | 99.34 |
| ^3A1 | 2 | 0.4981168 | 13.55445 | 109324.007 | 99.53 |
| ^3A1 | 3 | 0.6696390 | 18.22180 | 146968.764 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4470873 | 12.16586 | 98124.317 | 96.89 |
| ^1B1 | 2 | 0.6320996 | 17.20030 | 138729.824 | 97.80 |
| ^1B1 | 3 | 0.6832003 | 18.59082 | 149945.122 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3849603 | 10.47530 | 84489.024 | 99.51 |
| ^3B1 | 2 | 0.5754205 | 15.65799 | 126290.205 | 99.39 |
| ^3B1 | 3 | 0.6619582 | 18.01280 | 145283.041 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4470873 | 12.16586 | 98124.317 | 96.89 |
| ^1B2 | 2 | 0.6320996 | 17.20030 | 138729.824 | 97.80 |
| ^1B2 | 3 | 0.6832003 | 18.59082 | 149945.122 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3849603 | 10.47530 | 84489.024 | 99.51 |
| ^3B2 | 2 | 0.5754205 | 15.65799 | 126290.205 | 99.39 |
| ^3B2 | 3 | 0.6619582 | 18.01280 | 145283.041 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8291549 | 22.56245 | 181978.465 | 96.99 |
| ^1A2 | 2 | 0.8304646 | 22.59809 | 182265.914 | 96.69 |
| ^1A2 | 3 | 0.9173253 | 24.96169 | 201329.635 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8040085 | 21.87818 | 176459.463 | 99.14 |
| ^3A2 | 2 | 0.8290594 | 22.55985 | 181957.509 | 98.89 |
| ^3A2 | 3 | 0.8905618 | 24.23342 | 195455.730 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.1978432419
2 ^1A1 -111.1040552562
3 ^1A1 -110.9695589145
1 ^3A1 -111.2264650332
2 ^3A1 -111.1760704615
3 ^3A1 -111.0045483292
1 ^1B1 -111.2271000086
2 ^1B1 -111.0420876998
3 ^1B1 -110.9909870435
1 ^3B1 -111.2892269714
2 ^3B1 -111.0987667758
3 ^3B1 -111.0122290492
1 ^1B2 -111.2271000086
2 ^1B2 -111.0420876998
3 ^1B2 -110.9909870435
1 ^3B2 -111.2892269714
2 ^3B2 -111.0987667758
3 ^3B2 -111.0122290492
1 ^1A2 -110.8450323946
2 ^1A2 -110.8437226779
3 ^1A2 -110.7568619744
1 ^3A2 -110.8701788158
2 ^3A2 -110.8451278750
3 ^3A2 -110.7836254564
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.6741872953
Total CCSD energy: -111.6850758838
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4743463 | 12.90762 | 104106.972 | 95.94 |
| ^1A1 | 2 | 0.5650301 | 15.37525 | 124009.766 | 96.71 |
| ^1A1 | 3 | 0.7098127 | 19.31499 | 155785.885 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4470290 | 12.16428 | 98111.515 | 99.12 |
| ^3A1 | 2 | 0.4975261 | 13.53838 | 109194.366 | 99.32 |
| ^3A1 | 3 | 0.6723035 | 18.29431 | 147553.560 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4428814 | 12.05142 | 97201.228 | 95.30 |
| ^1B1 | 2 | 0.6302167 | 17.14907 | 138316.586 | 96.76 |
| ^1B1 | 3 | 0.6875568 | 18.70937 | 150901.264 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3839920 | 10.44895 | 84276.495 | 99.28 |
| ^3B1 | 2 | 0.5728376 | 15.58770 | 125723.322 | 99.07 |
| ^3B1 | 3 | 0.6650006 | 18.09559 | 145950.757 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4428814 | 12.05142 | 97201.228 | 95.30 |
| ^1B2 | 2 | 0.6302167 | 17.14907 | 138316.586 | 96.76 |
| ^1B2 | 3 | 0.6875568 | 18.70937 | 150901.264 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3839920 | 10.44895 | 84276.495 | 99.28 |
| ^3B2 | 2 | 0.5728376 | 15.58770 | 125723.322 | 99.07 |
| ^3B2 | 3 | 0.6650006 | 18.09559 | 145950.757 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8232964 | 22.40303 | 180692.674 | 93.25 |
| ^1A2 | 2 | 0.8266114 | 22.49324 | 181420.225 | 96.08 |
| ^1A2 | 3 | 0.9020678 | 24.54651 | 197981.006 | 90.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8018005 | 21.81810 | 175974.870 | 98.99 |
| ^3A2 | 2 | 0.8207357 | 22.33336 | 180130.673 | 97.93 |
| ^3A2 | 3 | 0.8848242 | 24.07729 | 194196.467 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.2107296122
2 ^1A1 -111.1200458091
3 ^1A1 -110.9752631575
1 ^3A1 -111.2380469237
2 ^3A1 -111.1875497411
3 ^3A1 -111.0127723884
1 ^1B1 -111.2421944960
2 ^1B1 -111.0548591420
3 ^1B1 -110.9975191294
1 ^3B1 -111.3010839164
2 ^3B1 -111.1122382730
3 ^3B1 -111.0200753003
1 ^1B2 -111.2421944960
2 ^1B2 -111.0548591420
3 ^1B2 -110.9975191294
1 ^3B2 -111.3010839164
2 ^3B2 -111.1122382730
3 ^3B2 -111.0200753003
1 ^1A2 -110.8617794751
2 ^1A2 -110.8584645097
3 ^1A2 -110.7830080404
1 ^3A2 -110.8832753704
2 ^3A2 -110.8643401391
3 ^3A2 -110.8002516687
Total SCF energy: -111.3704908199
Total RSTAR energy: -111.6850758838
Total CC3 energy: -111.6934997121
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4731283 | 12.87448 | 103839.668 | 95.17 |
| ^1A1 | 2 | 0.5635584 | 15.33520 | 123686.760 | 96.33 |
| ^1A1 | 3 | 0.7086985 | 19.28467 | 155541.350 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4463374 | 12.14546 | 97959.732 | 98.96 |
| ^3A1 | 2 | 0.4977079 | 13.54332 | 109234.262 | 99.22 |
| ^3A1 | 3 | 0.6723255 | 18.29491 | 147558.381 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4418964 | 12.02461 | 96985.043 | 94.60 |
| ^1B1 | 2 | 0.6292490 | 17.12274 | 138104.200 | 96.19 |
| ^1B1 | 3 | 0.6865360 | 18.68160 | 150677.243 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3839499 | 10.44781 | 84267.256 | 99.19 |
| ^3B1 | 2 | 0.5722536 | 15.57181 | 125595.148 | 98.92 |
| ^3B1 | 3 | 0.6643111 | 18.07683 | 145799.441 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4418964 | 12.02461 | 96985.043 | 94.60 |
| ^1B2 | 2 | 0.6292490 | 17.12274 | 138104.200 | 96.19 |
| ^1B2 | 3 | 0.6865360 | 18.68160 | 150677.243 | 94.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3839499 | 10.44781 | 84267.256 | 99.19 |
| ^3B2 | 2 | 0.5722536 | 15.57181 | 125595.148 | 98.92 |
| ^3B2 | 3 | 0.6643111 | 18.07683 | 145799.441 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8185225 | 22.27313 | 179644.921 | 89.50 |
| ^1A2 | 2 | 0.8244555 | 22.43457 | 180947.056 | 95.07 |
| ^1A2 | 3 | 0.8940541 | 24.32845 | 196222.183 | 83.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8007874 | 21.79053 | 175752.515 | 98.73 |
| ^3A2 | 2 | 0.8157271 | 22.19706 | 179031.410 | 96.73 |
| ^3A2 | 3 | 0.8837356 | 24.04767 | 193957.541 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.2203713672
2 ^1A1 -111.1299413609
3 ^1A1 -110.9848011690
1 ^3A1 -111.2471623257
2 ^3A1 -111.1957917885
3 ^3A1 -111.0211742521
1 ^1B1 -111.2516033388
2 ^1B1 -111.0642506701
3 ^1B1 -111.0069636724
1 ^3B1 -111.3095498408
2 ^3B1 -111.1212461042
3 ^3B1 -111.0291885753
1 ^1B2 -111.2516033388
2 ^1B2 -111.0642506701
3 ^1B2 -111.0069636724
1 ^3B2 -111.3095498408
2 ^3B2 -111.1212461042
3 ^3B2 -111.0291885753
1 ^1A2 -110.8749772193
2 ^1A2 -110.8690442564
3 ^1A2 -110.7994456544
1 ^3A2 -110.8927123265
2 ^3A2 -110.8777725804
3 ^3A2 -110.8097641230
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8449.218 877.814
Date and time (Linux) : Wed Oct 9 15:26:01 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 20 minutes 50 seconds
Total wall time used in DALTON: 14 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 15:26:01 2019
Host name : nazare064.cluster
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