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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:43:11 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.15735304 Isotope 1
6 : 0.00000000 0.00000000 -1.54264696 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5426469593
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.996319 0.000000 1.000000 0.000000
IC 13.996319 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36107.99 MHz ( 1.204433 cm-1)
@ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815
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 0.63 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
-0.221644
Huckel EWMO eigenvalues for symmetry : 2
-0.669854 -0.353246
Huckel EWMO eigenvalues for symmetry : 3
-0.669854 -0.353246
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:43:11 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.429690064 1.91D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001171
@ MULPOP C 0.74; O -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.569197613 1.14D+00 -1.40D-01 5 1 1 0
Virial theorem: -V/T = 2.016881
@ MULPOP C -0.01; O 0.01;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.629116055 2.58D-01 -5.99D-02 5 1 1 0
Virial theorem: -V/T = 2.006186
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.632663635 7.26D-02 -3.55D-03 5 1 1 0
Virial theorem: -V/T = 2.008490
@ MULPOP C 0.33; O -0.33;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.633390939 2.87D-02 -7.27D-04 5 1 1 0
Virial theorem: -V/T = 2.008470
@ MULPOP C 0.33; O -0.33;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.633608937 1.62D-02 -2.18D-04 5 1 1 0
Virial theorem: -V/T = 2.008398
@ MULPOP C 0.33; O -0.33;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.633658464 1.81D-03 -4.95D-05 5 1 1 0
Virial theorem: -V/T = 2.008431
@ MULPOP C 0.33; O -0.33;
-----------------------------------------------------------------------------
@ 8 -112.633659265 2.88D-04 -8.01D-07 5 1 1 0
Virial theorem: -V/T = 2.008427
@ MULPOP C 0.33; O -0.33;
-----------------------------------------------------------------------------
@ 9 -112.633659279 2.32D-05 -1.37D-08 5 1 1 0
Virial theorem: -V/T = 2.008426
@ MULPOP C 0.33; O -0.33;
-----------------------------------------------------------------------------
@ 10 -112.633659279 3.46D-06 -6.11D-11 5 1 1 0
Virial theorem: -V/T = 2.008426
@ MULPOP C 0.33; O -0.33;
-----------------------------------------------------------------------------
@ 11 -112.633659279 5.91D-07 -7.39D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.633659278946 5.91D-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 -20.65784816 -11.47546144 -1.34435065 -0.79225174 -0.55634288
0.25077868 0.28109883 0.50767719 0.66966039 0.80577090
0.99864230 1.17318603 1.29291540 1.75102967 2.20989767
2.50128880 2.71029411 2.96321896 3.19407686 3.30185014
3.56879858 4.28706552 5.07870733 5.66078966 5.94154789
2 B1 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212
1.78930445 2.10296673 2.87819792 3.08905057 3.35532614
3.69365049 3.87048423 5.54652153 6.06235988 7.03711157
7.33124957
3 B2 -0.53359092 0.04165046 0.41267245 0.79882518 0.95259212
1.78930445 2.10296673 2.87819792 3.08905057 3.35532614
3.69365049 3.87048423 5.54652153 6.06235988 7.03711157
7.33124957
4 A2 0.80577090 1.75102967 2.96321896 3.19407686 5.66078966
6.72520693
E(LUMO) : 0.04165046 au (symmetry 3)
- E(HOMO) : -0.53359092 au (symmetry 2)
------------------------------------------
gap : 0.57524138 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.399 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.633659278946
@ Nuclear repulsion: 17.777777777778
@ Electronic energy: -130.411437056724
@ Final gradient norm: 0.000000591011
Date and time (Linux) : Wed Oct 9 14:43:11 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0008 0.9970 -0.0118 -0.0032 0.0084 0.0166 0.0075
2 C :s 0.0026 -0.0129 0.3003 0.8166 0.4449 0.2053 -0.4160
3 C :s -0.0008 0.0037 -0.0002 0.0247 -0.0036 -0.1874 -0.8958
4 C :s 0.0006 -0.0008 -0.0649 -0.1334 0.1594 2.1240 3.9078
5 C :pz -0.0007 0.0072 0.2080 0.0128 -0.7039 0.3229 0.0302
6 C :pz 0.0025 -0.0076 -0.0316 0.0022 0.0441 -0.0734 0.3259
7 C :pz 0.0012 -0.0026 -0.0562 -0.0364 0.1273 1.6917 -0.3960
8 C :dxx -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108
9 C :dyy -0.0001 0.0009 -0.0034 0.0015 0.0039 -0.0118 -0.1108
10 C :dzz 0.0001 0.0012 0.0102 0.0069 -0.0126 -0.0458 -0.0993
11 C :dxx -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696
12 C :dyy -0.0003 0.0019 -0.0066 0.0081 -0.0005 -0.1671 -0.6696
13 C :dzz 0.0007 0.0011 0.0105 0.0157 -0.0168 -0.0139 -0.6836
14 C :fxxz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206
15 C :fyyz -0.0002 0.0003 0.0000 -0.0008 -0.0013 0.0146 -0.0206
16 C :fzzz 0.0001 0.0001 0.0034 0.0011 -0.0017 0.0256 -0.0193
17 O :s 0.9956 0.0002 -0.0076 -0.0017 0.0010 0.0354 0.0097
18 O :s -0.0160 0.0012 0.8579 -0.4099 0.0867 -0.2063 0.0173
19 O :s 0.0054 -0.0003 0.0013 -0.0042 0.0007 0.1473 0.0124
20 O :s -0.0025 0.0022 -0.0467 -0.0878 0.0583 -2.3679 -0.1386
21 O :pz -0.0044 -0.0001 -0.1116 -0.4707 0.5922 0.2930 -0.1329
22 O :pz 0.0049 -0.0020 -0.0038 0.0203 -0.0221 -0.0534 -0.0380
23 O :pz 0.0025 -0.0010 0.0231 0.0347 0.0098 0.8304 -0.0724
26 O :dzz 0.0013 -0.0000 0.0035 0.0034 -0.0040 0.0156 -0.0011
27 O :dxx 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184
28 O :dyy 0.0026 -0.0002 -0.0006 -0.0032 0.0024 0.1422 0.0184
29 O :dzz 0.0019 0.0002 0.0091 0.0104 -0.0156 0.0731 -0.0122
Orbital 8 9 10 11 12 13 14
1 C :s -0.0397 0.1269 0.0000 0.0029 -0.4713 -0.3465 0.0000
2 C :s -0.4677 0.4498 0.0000 -0.1012 -2.5643 -1.7657 0.0000
3 C :s -0.1610 0.1918 -0.0000 0.2164 1.1574 0.7892 -0.0000
4 C :s 1.2474 -0.5130 0.0000 2.5076 -3.0054 -0.2365 0.0000
5 C :pz -0.7393 -0.2321 -0.0000 -0.1857 -0.3803 1.2065 -0.0000
6 C :pz -0.8084 0.9242 0.0000 1.0623 0.3934 -0.7702 0.0000
7 C :pz 1.5923 0.0837 0.0000 1.7737 -0.7678 0.8469 0.0000
8 C :dxx -0.0170 0.0124 0.0140 0.0220 0.1508 0.1152 -0.0032
9 C :dyy -0.0170 0.0124 -0.0140 0.0220 0.1508 0.1152 0.0032
10 C :dzz -0.0167 0.0268 0.0000 0.0127 0.1693 0.0883 0.0000
11 C :dxx -0.1980 0.0531 -0.4990 0.0862 1.2585 0.4101 -0.1229
12 C :dyy -0.1980 0.0531 0.4990 0.0862 1.2585 0.4101 0.1229
13 C :dzz 0.1426 0.5672 -0.0000 0.3593 0.4920 1.6563 0.0000
14 C :fxxz 0.0449 -0.0509 -0.0048 -0.0402 -0.0285 0.0716 0.0660
15 C :fyyz 0.0449 -0.0509 0.0048 -0.0402 -0.0285 0.0716 -0.0660
16 C :fzzz 0.0775 -0.0128 0.0000 -0.0326 -0.0365 0.1224 0.0000
17 O :s 0.0245 0.0584 0.0000 0.1967 -0.0356 0.0028 0.0000
18 O :s 0.2825 -0.0296 0.0000 1.0248 -0.1366 -0.0620 0.0000
19 O :s 0.1360 -0.4225 0.0000 1.0582 -0.2173 0.0553 0.0000
20 O :s -1.5244 0.7797 -0.0000 -8.1778 2.2006 -2.5042 -0.0000
21 O :pz -0.6020 -0.3365 -0.0000 -0.0352 -0.1920 0.0690 -0.0000
22 O :pz 0.1715 -0.5103 0.0000 -0.6428 -0.3729 1.1751 0.0000
23 O :pz 0.1251 1.6852 0.0000 2.4771 0.0715 0.5216 0.0000
24 O :dxx 0.0149 -0.0545 -0.0012 0.0805 -0.0167 0.0020 -0.0071
25 O :dyy 0.0149 -0.0545 0.0012 0.0805 -0.0167 0.0020 0.0071
26 O :dzz 0.0079 -0.0317 -0.0000 0.1017 -0.0211 0.0186 -0.0000
27 O :dxx 0.1303 -0.2755 -0.0384 0.8467 -0.1503 0.0706 0.4935
28 O :dyy 0.1303 -0.2755 0.0384 0.8467 -0.1503 0.0706 -0.4935
29 O :dzz 0.0194 -0.3989 -0.0000 0.8447 -0.1800 -0.0990 -0.0000
30 O :fxxz -0.0152 0.0364 0.0008 0.0389 0.0207 -0.0697 -0.0042
31 O :fyyz -0.0152 0.0364 -0.0008 0.0389 0.0207 -0.0697 0.0042
32 O :fzzz -0.0045 0.0426 -0.0000 0.0387 0.0174 -0.0570 -0.0000
Orbital 15
1 C :s -0.1742
2 C :s -0.9204
3 C :s 0.0880
4 C :s 0.0279
5 C :pz -3.2312
6 C :pz 4.4818
7 C :pz 0.5923
8 C :dxx -0.0273
9 C :dyy -0.0273
10 C :dzz 0.0637
11 C :dxx 0.1129
12 C :dyy 0.1129
13 C :dzz 0.1869
14 C :fxxz -0.2164
15 C :fyyz -0.2164
16 C :fzzz -0.4160
17 O :s -0.0615
18 O :s -0.3361
19 O :s -0.1219
20 O :s 0.6568
21 O :pz -0.1289
22 O :pz 0.4923
23 O :pz -0.2412
24 O :dxx -0.0111
25 O :dyy -0.0111
27 O :dxx -0.3020
28 O :dyy -0.3020
29 O :dzz 0.4736
30 O :fxxz -0.0408
31 O :fyyz -0.0408
32 O :fzzz -0.0478
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211
2 C :px 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877
3 C :px 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016
4 C :dxz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232
5 C :dxz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916
6 C :fxxx -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792
7 C :fxyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792
8 C :fxzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382
9 O :px -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243
10 O :px 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858
11 O :px -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345
12 O :dxz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023
13 O :dxz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214
14 O :fxxx -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074
15 O :fxyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074
16 O :fxzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094
Orbital 8 9 10 11
1 C :px 0.0000 -0.1963 -0.1125 -0.1965
2 C :px -0.0000 0.3572 0.3255 3.5724
3 C :px 0.0000 0.1761 0.3100 -0.3919
4 C :dxz -0.0000 0.7261 -0.9370 0.0247
5 C :dxz 0.0000 -0.2132 0.8171 -0.3417
6 C :fxxx -0.2040 -0.0915 -0.1112 -0.4916
7 C :fxyy 0.6120 -0.0915 -0.1112 -0.4916
8 C :fxzz 0.0000 0.2567 0.3090 -0.9823
9 O :px 0.0000 -2.2664 -1.8314 -2.0237
10 O :px -0.0000 3.5006 2.7601 3.4416
11 O :px -0.0000 0.1329 -0.2553 0.3742
12 O :dxz 0.0000 -0.0051 -0.0112 0.0298
13 O :dxz 0.0000 0.4151 0.3488 -0.4439
14 O :fxxx -0.0043 -0.2637 -0.1832 -0.2239
15 O :fxyy 0.0128 -0.2637 -0.1832 -0.2239
16 O :fxzz 0.0000 -0.1914 -0.2421 -0.3193
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3643 -0.8029 0.2355 0.2038 -0.0362 -4.2275 1.8211
2 C :py 0.0155 0.1307 1.6385 -0.2143 -0.1035 6.3025 -3.1877
3 C :py 0.0089 -0.3385 -1.4771 -0.5504 0.4538 0.3993 -0.4016
4 C :dyz -0.0163 0.0062 0.0093 0.0039 -0.0198 0.0203 0.1232
5 C :dyz -0.0425 0.0156 0.0188 -0.0065 1.1722 -0.2420 -0.6916
6 C :fxxy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792
7 C :fyyy -0.0003 -0.0112 -0.1098 0.0202 0.0055 -0.4368 0.1792
8 C :fyzz -0.0077 -0.0068 -0.1122 -0.0007 0.0187 -0.4390 0.3382
9 O :py -0.8159 0.4935 0.0055 -0.2651 -0.1387 -0.1722 -0.0243
10 O :py 0.0092 -0.0848 0.0154 -1.4589 0.1064 0.0209 -0.0858
11 O :py -0.0356 0.1927 0.0956 1.6329 -0.7107 0.3330 0.5345
12 O :dyz 0.0056 0.0039 -0.0017 0.0079 -0.0236 0.0026 -0.0023
13 O :dyz 0.0252 0.0088 -0.0286 0.0037 -0.0336 -0.3504 -1.0214
14 O :fxxy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074
15 O :fyyy -0.0005 0.0066 -0.0023 0.1012 -0.0051 -0.0057 0.0074
16 O :fyzz -0.0039 0.0057 0.0009 0.1021 -0.0147 -0.0052 0.0094
Orbital 8 9 10 11
1 C :py 0.0000 -0.1963 -0.1125 -0.1965
2 C :py -0.0000 0.3572 0.3255 3.5724
3 C :py 0.0000 0.1761 0.3100 -0.3919
4 C :dyz 0.0000 0.7261 -0.9370 0.0247
5 C :dyz 0.0000 -0.2132 0.8171 -0.3417
6 C :fxxy 0.6120 -0.0915 -0.1112 -0.4916
7 C :fyyy -0.2040 -0.0915 -0.1112 -0.4916
8 C :fyzz 0.0000 0.2567 0.3090 -0.9823
9 O :py -0.0000 -2.2664 -1.8314 -2.0237
10 O :py 0.0000 3.5006 2.7601 3.4416
11 O :py -0.0000 0.1329 -0.2553 0.3742
12 O :dyz 0.0000 -0.0051 -0.0112 0.0298
13 O :dyz 0.0000 0.4151 0.3488 -0.4439
14 O :fxxy 0.0128 -0.2637 -0.1832 -0.2239
15 O :fyyy -0.0043 -0.2637 -0.1832 -0.2239
16 O :fyzz 0.0000 -0.1914 -0.2421 -0.3193
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0280 -0.0065 0.2056 1.1640 0.0010 -0.0239
2 C :dxy 0.9981 -0.2458 -0.0612 -0.6155 0.0763 0.0878
3 C :fxyz 0.0096 0.1320 0.9737 -0.1817 0.2165 0.0968
4 O :dxy 0.0024 -0.0142 -0.0102 0.0060 -0.0928 1.1656
5 O :dxy 0.0767 0.9870 -0.2835 0.1130 -0.0048 -0.6168
6 O :fxyz -0.0017 -0.0084 -0.0820 0.0028 1.0049 0.0938
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:43:11 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.0701945033311517
Iter. 1: Coupled cluster CC2 energy : -113.0662859339565500
Iter. 2: Coupled cluster CC2 energy : -113.0884749610934676
Iter. 3: Coupled cluster CC2 energy : -113.1060375737097274
Iter. 4: Coupled cluster CC2 energy : -113.1054336903421245
Iter. 5: Coupled cluster CC2 energy : -113.1049868778164722
Iter. 6: Coupled cluster CC2 energy : -113.1052460710520080
Iter. 7: Coupled cluster CC2 energy : -113.1052207426091627
Iter. 8: Coupled cluster CC2 energy : -113.1052049647262123
Iter. 9: Coupled cluster CC2 energy : -113.1052057217188889
Iter. 10: Coupled cluster CC2 energy : -113.1052059266520899
Iter. 11: Coupled cluster CC2 energy : -113.1052063698569299
Iter. 12: Coupled cluster CC2 energy : -113.1052063121686615
Iter. 13: Coupled cluster CC2 energy : -113.1052063818474238
Iter. 14: Coupled cluster CC2 energy : -113.1052063873114406
CC2 energy converged to within 0.10D-07 is -113.105206387311
Final 2-norm of the CC vector function: 1.64075956D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total MP2 energy: -113.0701945033
Total CC2 energy: -113.1052063873
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2379140237 6.4739699078
2 0.3012369672 8.1970748529
3 0.5046374759 13.7318842438
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.867292363613359
@@ 1 2 -112.803969420103670
@@ 1 3 -112.600568911397247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7336 %
Double Excitation Contribution : 6.2664 %
||T1||/||T2|| : 3.8676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.672316 |
| 3 3 | 1 1 | 151 | | 0.672316 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.113586 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.054148 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.113586 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.054148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193632
Printed all double excitations greater than 0.050065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2550 %
Double Excitation Contribution : 10.7450 %
||T1||/||T2|| : 2.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.215360 |
| 1 1 | 3 5 | 111 | | -0.206707 |
| 2 2 | 1 1 | 136 | | 0.615684 |
| 3 3 | 1 1 | 151 | | 0.615684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118531 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196998 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.118531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.188950
Printed all double excitations greater than 0.065559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4283 %
Double Excitation Contribution : 6.5717 %
||T1||/||T2|| : 3.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.897401 |
| 1 1 | 2 5 | 110 | | -0.230350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.061461 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.101407 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.101407 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.063893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193317
Printed all double excitations greater than 0.051271
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1764703699 4.8020030381
2 0.2036981279 5.5429080209
3 0.4235356609 11.5249915961
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.928736017371676
@@ 1 2 -112.901508259421419
@@ 1 3 -112.681670726385647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3157 %
Double Excitation Contribution (+/-): 1.0401 % / 0.6442 %
||T1||/||T2|| : 7.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.684698 |
| 3 3 | 1 1 | 151 | | 0.684698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.078020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0171 %
Double Excitation Contribution (+/-): 0.3692 % / 1.6138 %
||T1||/||T2|| : 7.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.686022 |
| 3 3 | 1 1 | 151 | | -0.686022 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.090848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4078 %
Double Excitation Contribution (+/-): 0.5176 % / 1.0746 %
||T1||/||T2|| : 7.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.887446 |
| 1 1 | 3 5 | 111 | | -0.412144 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.034897 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.043989 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.034897 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.043989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2327748179 6.3341250034
2 0.4426177701 12.0442422014
3 0.4874833302 13.2650961928
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.872431569445311
@@ 2 2 -112.662588617172787
@@ 2 3 -112.617723057155786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9260 %
Double Excitation Contribution : 6.0740 %
||T1||/||T2|| : 3.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.122211 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102574 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.051188 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.067514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4840 %
Double Excitation Contribution : 11.5160 %
||T1||/||T2|| : 2.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.288640 |
| 2 1 | 1 4 | 46 | | 0.862053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.069483 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.077146 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.152800 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.191699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.188132
Printed all double excitations greater than 0.067870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5241 %
Double Excitation Contribution : 6.4759 %
||T1||/||T2|| : 3.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.896928 |
| 1 2 | 3 1 | 78 | | -0.276900 |
| 2 1 | 1 4 | 46 | | 0.202942 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.128995 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.108830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193416
Printed all double excitations greater than 0.050895
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787883145 4.8650775181
2 0.3592369564 9.7753348429
3 0.4527194597 12.3191231583
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.926418072811657
@@ 2 2 -112.745969430915366
@@ 2 3 -112.652486927571360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.3798 % / 0.9162 %
||T1||/||T2|| : 8.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.961139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034272 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034646 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1348 %
Double Excitation Contribution (+/-): 0.7653 % / 2.0999 %
||T1||/||T2|| : 5.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.944497 |
| 2 1 | 2 4 | 47 | | 0.203140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.036151 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.055345 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.072443 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.057190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.4662 % / 1.3172 %
||T1||/||T2|| : 7.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.906955 |
| 1 2 | 3 1 | 78 | | -0.364800 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.058610 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.045346 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.051876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026709
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2327748179 6.3341250034
2 0.4426177701 12.0442422014
3 0.4874833302 13.2650961928
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.872431569445325
@@ 3 2 -112.662588617172801
@@ 3 3 -112.617723057155786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9260 %
Double Excitation Contribution : 6.0740 %
||T1||/||T2|| : 3.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.947009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102574 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.122211 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.051188 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.067514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4840 %
Double Excitation Contribution : 11.5160 %
||T1||/||T2|| : 2.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.288640 |
| 3 1 | 1 4 | 46 | | 0.862053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.069483 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.077146 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.191699 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.152800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.188132
Printed all double excitations greater than 0.067870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5241 %
Double Excitation Contribution : 6.4759 %
||T1||/||T2|| : 3.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.896928 |
| 1 3 | 3 1 | 84 | | -0.276900 |
| 3 1 | 1 4 | 46 | | 0.202942 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.108830 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.128995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193416
Printed all double excitations greater than 0.050895
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787883145 4.8650775181
2 0.3592369564 9.7753348429
3 0.4527194597 12.3191231583
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.926418072811671
@@ 3 2 -112.745969430915395
@@ 3 3 -112.652486927571360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.3798 % / 0.9162 %
||T1||/||T2|| : 8.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.961139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045162 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034272 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1348 %
Double Excitation Contribution (+/-): 0.7653 % / 2.0999 %
||T1||/||T2|| : 5.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.944497 |
| 3 1 | 2 4 | 47 | | 0.203140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.036151 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.057190 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.072443 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.055345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.4662 % / 1.3172 %
||T1||/||T2|| : 7.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.906955 |
| 1 3 | 3 1 | 84 | | -0.364800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.051876 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.058610 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.045346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026709
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2267139192 6.1691995609
2 0.2379149636 6.4739954840
3 0.6248068103 17.0018581725
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.878492468116889
@@ 4 2 -112.867291423703804
@@ 4 3 -112.480399576996547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5406 %
Double Excitation Contribution : 7.4594 %
||T1||/||T2|| : 3.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.667678 |
| 3 2 | 1 1 | 31 | | 0.667703 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.101107 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.101103 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.101104 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.101106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192396
Printed all double excitations greater than 0.054624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1972 %
Double Excitation Contribution : 8.8028 %
||T1||/||T2|| : 3.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663165 |
| 3 2 | 1 1 | 31 | | 0.663148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108127 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.108131 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115939 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190994
Printed all double excitations greater than 0.059339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2734 %
Double Excitation Contribution : 10.7266 %
||T1||/||T2|| : 2.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.651815 |
| 3 2 | 2 1 | 32 | | 0.651787 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.131665 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.131660 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.126714 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.126718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.188969
Printed all double excitations greater than 0.065503
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2036969590 5.5428762143
2 0.2248127514 6.1174661528
3 0.6256340566 17.0243686896
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.901509428292954
@@ 4 2 -112.880393635942454
@@ 4 3 -112.479572330688796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.3692 % / 1.6138 %
||T1||/||T2|| : 7.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.686043 |
| 3 2 | 1 1 | 31 | | 0.686002 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043415 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043420 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.047428 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5657 %
Double Excitation Contribution (+/-): 0.4065 % / 2.0278 %
||T1||/||T2|| : 6.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685676 |
| 3 2 | 1 1 | 31 | | -0.685657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.047732 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047732 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055785 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4901 %
Double Excitation Contribution (+/-): 0.9055 % / 2.6044 %
||T1||/||T2|| : 5.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.678915 |
| 3 2 | 2 1 | 32 | | 0.679032 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.046846 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.065684 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.065692 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.063117 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.046839 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.063109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037469
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1052063873114406
Iter. 1: Coupled cluster CCSD energy : -113.0216112825858090
Iter. 2: Coupled cluster CCSD energy : -113.0488852718646484
Iter. 3: Coupled cluster CCSD energy : -113.0573712129155979
Iter. 4: Coupled cluster CCSD energy : -113.0573964838569196
Iter. 5: Coupled cluster CCSD energy : -113.0571068064706708
Iter. 6: Coupled cluster CCSD energy : -113.0568278305562160
Iter. 7: Coupled cluster CCSD energy : -113.0566963998039114
Iter. 8: Coupled cluster CCSD energy : -113.0566922951058615
Iter. 9: Coupled cluster CCSD energy : -113.0566843397293013
Iter. 10: Coupled cluster CCSD energy : -113.0566868367952651
Iter. 11: Coupled cluster CCSD energy : -113.0566850950950339
Iter. 12: Coupled cluster CCSD energy : -113.0566850533016492
Iter. 13: Coupled cluster CCSD energy : -113.0566849611760176
Iter. 14: Coupled cluster CCSD energy : -113.0566849521626125
CCSD energy converged to within 0.10D-07 is -113.056684952163
Final 2-norm of the CC vector function: 4.03251513D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.1052063873
Total CCSD energy: -113.0566849522
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996018340 5.4314421953
2 0.3281799454 8.9302305856
3 0.5211025499 14.1799216986
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.857083118115000
@@ 1 2 -112.728505006713860
@@ 1 3 -112.535582402244586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3910 %
Double Excitation Contribution : 7.6090 %
||T1||/||T2|| : 3.4846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.667562 |
| 3 3 | 1 1 | 151 | | 0.667562 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130720 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192240
Printed all double excitations greater than 0.055169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7528 %
Double Excitation Contribution : 8.2472 %
||T1||/||T2|| : 3.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.297780 |
| 1 1 | 3 5 | 111 | | -0.270750 |
| 2 2 | 1 1 | 136 | | 0.596813 |
| 3 3 | 1 1 | 151 | | 0.596813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.115660 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.117804 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.115660 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.073022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191575
Printed all double excitations greater than 0.057436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5741 %
Double Excitation Contribution : 9.4259 %
||T1||/||T2|| : 3.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.831006 |
| 1 1 | 2 5 | 110 | | -0.275346 |
| 2 2 | 1 1 | 136 | | -0.197868 |
| 3 3 | 1 1 | 151 | | -0.197868 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.083868 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.083868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061403
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1441690568 3.9230395946
2 0.1727897676 4.7018487547
3 0.4165566095 11.3350819474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.912515895404127
@@ 1 2 -112.883895184527134
@@ 1 3 -112.640128342620841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5625 %
Double Excitation Contribution (+/-): 0.7254 % / 0.7121 %
||T1||/||T2|| : 8.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.685412 |
| 3 3 | 1 1 | 151 | | 0.685412 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.061938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1651 %
Double Excitation Contribution (+/-): 0.2276 % / 1.6073 %
||T1||/||T2|| : 7.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.686759 |
| 3 3 | 1 1 | 151 | | -0.686759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.087165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3329 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3848 %
||T1||/||T2|| : 7.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.860186 |
| 1 1 | 3 5 | 111 | | -0.459834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.038824 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.038824 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.026294 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.026294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025823
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2209995855 6.0137046314
2 0.4185062763 11.3881350780
3 0.4623226926 12.5804404171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.835685366658652
@@ 2 2 -112.638178675886067
@@ 2 3 -112.594362259570943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2871 %
Double Excitation Contribution : 5.7129 %
||T1||/||T2|| : 4.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.947220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106024 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073280 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.053236 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.067193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1242 %
Double Excitation Contribution : 28.8758 %
||T1||/||T2|| : 1.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.318478 |
| 2 1 | 1 4 | 46 | | 0.747967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.126193 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.163787 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.366603 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.206846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.168670
Printed all double excitations greater than 0.107472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0838 %
Double Excitation Contribution : 10.9162 %
||T1||/||T2|| : 2.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.836441 |
| 1 2 | 3 1 | 78 | | -0.340762 |
| 2 1 | 1 4 | 46 | | 0.241529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.077675 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.112643 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.131042 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.079251 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.074478 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.068526 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.109446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.188768
Printed all double excitations greater than 0.066079
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1630825132 4.4377009253
2 0.3492471130 9.5034973750
3 0.4201874029 11.4338808616
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.893602438936725
@@ 2 2 -112.707437839201120
@@ 2 3 -112.636497549221900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7111 %
Double Excitation Contribution (+/-): 0.2237 % / 1.0652 %
||T1||/||T2|| : 8.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.960497 |
| 2 1 | 2 5 | 62 | | -0.199879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.025112 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040720 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029661 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.023860 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2904 %
Double Excitation Contribution (+/-): 0.3977 % / 3.3119 %
||T1||/||T2|| : 5.0948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.933067 |
| 2 1 | 2 4 | 47 | | 0.200805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041638 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.042831 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.045779 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.096957 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.082657 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.048173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3614 %
Double Excitation Contribution (+/-): 0.2963 % / 2.3423 %
||T1||/||T2|| : 6.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.869046 |
| 1 2 | 3 1 | 78 | | -0.424791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043848 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.043196 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.064901 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.042579 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.042977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2209995855 6.0137046314
2 0.4185062763 11.3881350780
3 0.4623226926 12.5804404171
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.835685366658637
@@ 3 2 -112.638178675886053
@@ 3 3 -112.594362259570957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2871 %
Double Excitation Contribution : 5.7129 %
||T1||/||T2|| : 4.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.947220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073280 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106024 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.053236 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.067193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1242 %
Double Excitation Contribution : 28.8758 %
||T1||/||T2|| : 1.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.318478 |
| 3 1 | 1 4 | 46 | | 0.747967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.126193 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.366603 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.163787 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.206846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.168670
Printed all double excitations greater than 0.107472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0838 %
Double Excitation Contribution : 10.9162 %
||T1||/||T2|| : 2.8567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.836441 |
| 1 3 | 3 1 | 84 | | -0.340762 |
| 3 1 | 1 4 | 46 | | 0.241529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.112643 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.079251 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.131042 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.077675 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.109446 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.074478 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.068526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.188768
Printed all double excitations greater than 0.066079
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1630825132 4.4377009253
2 0.3492471130 9.5034973750
3 0.4201874029 11.4338808616
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.893602438936725
@@ 3 2 -112.707437839201106
@@ 3 3 -112.636497549221900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7111 %
Double Excitation Contribution (+/-): 0.2237 % / 1.0652 %
||T1||/||T2|| : 8.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.960497 |
| 3 1 | 2 5 | 62 | | -0.199879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040720 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029661 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.023860 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.025112 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.022924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2904 %
Double Excitation Contribution (+/-): 0.3977 % / 3.3119 %
||T1||/||T2|| : 5.0948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.933067 |
| 3 1 | 2 4 | 47 | | 0.200805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041638 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.042831 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.096957 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.045779 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.082657 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.048173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3614 %
Double Excitation Contribution (+/-): 0.2963 % / 2.3423 %
||T1||/||T2|| : 6.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.869046 |
| 1 3 | 3 1 | 84 | | -0.424791 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043848 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043196 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.042579 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.064901 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.042977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1959364676 5.3317025017
2 0.1996020133 5.4314470720
3 0.5669338338 15.4270543734
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.860748484524152
@@ 4 2 -112.857082938898557
@@ 4 3 -112.489751118352785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0084 %
Double Excitation Contribution : 7.9916 %
||T1||/||T2|| : 3.3931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.666003 |
| 3 2 | 1 1 | 31 | | 0.666003 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107790 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.107790 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.107790 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.107790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1706 %
Double Excitation Contribution : 10.8294 %
||T1||/||T2|| : 2.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.655825 |
| 3 2 | 1 1 | 31 | | 0.655825 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.122118 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.122119 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.134727 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.134727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.188860
Printed all double excitations greater than 0.065816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7560 %
Double Excitation Contribution : 98.2440 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.123300 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.921461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.026503
Printed all double excitations greater than 0.198236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1727907009 4.7018741496
2 0.1894545709 5.1553211204
3 0.5227412832 14.2245138998
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.883894251282427
@@ 4 2 -112.867230381215393
@@ 4 3 -112.533943668953739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1652 %
Double Excitation Contribution (+/-): 0.2276 % / 1.6072 %
||T1||/||T2|| : 7.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.686758 |
| 3 2 | 1 1 | 31 | | 0.686758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.038166 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.038166 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048993 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4267 %
Double Excitation Contribution (+/-): 0.2243 % / 2.3490 %
||T1||/||T2|| : 6.1531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685446 |
| 3 2 | 1 1 | 31 | | -0.685446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.045393 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.045393 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063103 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.063103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6342 %
Double Excitation Contribution (+/-): 7.3697 % / 91.9960 %
||T1||/||T2|| : 0.0799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.055098 |
| 3 2 | 1 1 | 31 | | -0.055098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.202586 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.248461 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.881322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.015928
Printed all double excitations greater than 0.199365
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0566849521626125
Iter. 1: Coupled cluster CC3 energy : -113.1000254961627860
Iter. 2: Coupled cluster CC3 energy : -113.0940831443330268
Iter. 3: Coupled cluster CC3 energy : -113.0962165419479817
Iter. 4: Coupled cluster CC3 energy : -113.0972635106644333
Iter. 5: Coupled cluster CC3 energy : -113.0972105717399359
Iter. 6: Coupled cluster CC3 energy : -113.0972678258037689
Iter. 7: Coupled cluster CC3 energy : -113.0972780098196608
Iter. 8: Coupled cluster CC3 energy : -113.0972779390267675
Iter. 9: Coupled cluster CC3 energy : -113.0972780770005102
Iter. 10: Coupled cluster CC3 energy : -113.0972779540606012
Iter. 11: Coupled cluster CC3 energy : -113.0972780864087781
Iter. 12: Coupled cluster CC3 energy : -113.0972781349808827
Iter. 13: Coupled cluster CC3 energy : -113.0972781588839950
Iter. 14: Coupled cluster CC3 energy : -113.0972781618070115
CC3 energy converged to within 0.10D-07 is -113.097278161807
Final 2-norm of the CC vector function: 5.77322249D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0566849522
Total CC3 energy: -113.0972781618
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2077474010 5.6530943468
2 0.3273679874 8.9081360823
3 0.4898848646 13.3304452692
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.889530760823874
@@ 1 2 -112.769910174437967
@@ 1 3 -112.607393297208603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5215 %
Double Excitation Contribution : 11.4785 %
||T1||/||T2|| : 2.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.653444 |
| 3 3 | 1 1 | 151 | | 0.653444 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.172681 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.080959 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.172681 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.080959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.188172
Printed all double excitations greater than 0.067760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8246 %
Double Excitation Contribution : 20.1754 %
||T1||/||T2|| : 1.9891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.310209 |
| 1 1 | 3 5 | 111 | | -0.266290 |
| 2 2 | 1 1 | 136 | | 0.540907 |
| 3 3 | 1 1 | 151 | | 0.540907 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.189482 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.237331 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.189482 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.115809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.178689
Printed all double excitations greater than 0.089834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4391 %
Double Excitation Contribution : 47.5609 %
||T1||/||T2|| : 1.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.618991 |
| 1 1 | 2 5 | 110 | | -0.317842 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.183746 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.183746 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.268553 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.268551 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.374573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.144830
Printed all double excitations greater than 0.137929
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= 0.489885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207980 5.659427
2 0.326869 8.894565
3 0.491244 13.367427
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= 0.491244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207977 5.659332
2 0.326888 8.895084
3 0.491189 13.365923
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.606089524270828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6654 %
Double Excitation Contribution : 11.3346 %
||T1||/||T2|| : 2.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.653997 |
| 3 3 | 1 1 | 151 | | 0.653997 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.171107 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.080166 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.171107 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.080166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.188325
Printed all double excitations greater than 0.067334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5858 %
Double Excitation Contribution : 19.4142 %
||T1||/||T2|| : 2.0374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.308435 |
| 1 1 | 3 5 | 111 | | -0.265893 |
| 2 2 | 1 1 | 136 | | 0.545190 |
| 3 3 | 1 1 | 151 | | 0.545190 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.185957 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.229149 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.185957 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.116180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.179539
Printed all double excitations greater than 0.088123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5782 %
Double Excitation Contribution : 45.4218 %
||T1||/||T2|| : 1.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.628676 |
| 1 1 | 2 5 | 110 | | -0.327931 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.176601 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.176601 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.271714 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.271700 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.346612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.147754
Printed all double excitations greater than 0.134791
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= 0.326888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209076 5.689256
2 0.325476 8.856643
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= 0.325476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209087 5.689556
2 0.325472 8.856542
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.771806224410142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2886 %
Double Excitation Contribution : 10.7114 %
||T1||/||T2|| : 2.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.656382 |
| 3 3 | 1 1 | 151 | | 0.656382 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.164235 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.076616 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.164235 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.076616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.188985
Printed all double excitations greater than 0.065456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4941 %
Double Excitation Contribution : 16.5059 %
||T1||/||T2|| : 2.2491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.301523 |
| 1 1 | 3 5 | 111 | | -0.264155 |
| 2 2 | 1 1 | 136 | | 0.561284 |
| 3 3 | 1 1 | 151 | | 0.561284 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.171227 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196864 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.171227 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.115915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.182750
Printed all double excitations greater than 0.081255
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209773 5.708208
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209772 5.708174
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.887506629660749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6300 %
Double Excitation Contribution : 10.3700 %
||T1||/||T2|| : 2.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.657684 |
| 3 3 | 1 1 | 151 | | 0.657684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.160405 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.074583 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.160405 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.074583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.189346
Printed all double excitations greater than 0.064405
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.416557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609974813 4.3809643202
2 0.1864060018 5.0723653347
3 0.4075704316 11.0905556059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.936280680518763
@@ 1 2 -112.910872159981935
@@ 1 3 -112.689707730242816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6613 %
Double Excitation Contribution (+/-): 1.4980 % / 0.8406 %
||T1||/||T2|| : 6.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682445 |
| 3 3 | 1 1 | 151 | | 0.682445 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.099061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9394 %
Double Excitation Contribution (+/-): 0.2570 % / 2.8036 %
||T1||/||T2|| : 5.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682531 |
| 3 3 | 1 1 | 151 | | -0.682531 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6206 %
Double Excitation Contribution (+/-): 0.3617 % / 2.0176 %
||T1||/||T2|| : 6.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.866534 |
| 1 1 | 3 5 | 111 | | -0.434453 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047082 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047082 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.036709 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.036709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197606
Printed all double excitations greater than 0.030850
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= 0.407570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160967 4.380135
2 0.186414 5.072571
3 0.407661 11.093017
Converged root to diff. -0.000090 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.689617264627458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution (+/-): 1.4871 % / 0.8400 %
||T1||/||T2|| : 6.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682489 |
| 3 3 | 1 1 | 151 | | 0.682489 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.098606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9536 %
Double Excitation Contribution (+/-): 0.2566 % / 2.7898 %
||T1||/||T2|| : 5.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682584 |
| 3 3 | 1 1 | 151 | | -0.682584 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.128018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6245 %
Double Excitation Contribution (+/-): 0.3610 % / 2.0146 %
||T1||/||T2|| : 6.4106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.866562 |
| 1 1 | 3 5 | 111 | | -0.434490 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.047016 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.047016 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.036675 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.036675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197610
Printed all double excitations greater than 0.030826
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= 0.186414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160384 4.364263
2 0.186620 5.078184
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= 0.186620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160385 4.364301
2 0.186621 5.078215
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.910657205041105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8936 %
Double Excitation Contribution (+/-): 1.2732 % / 0.8332 %
||T1||/||T2|| : 6.8172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.683312 |
| 3 3 | 1 1 | 151 | | 0.683312 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2354 %
Double Excitation Contribution (+/-): 0.2543 % / 2.5103 %
||T1||/||T2|| : 5.9306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.683656 |
| 3 3 | 1 1 | 151 | | -0.683656 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033254
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160339 4.363051
Converged root to diff. 0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.936938998140221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9131 %
Double Excitation Contribution (+/-): 1.2545 % / 0.8324 %
||T1||/||T2|| : 6.8496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.683384 |
| 3 3 | 1 1 | 151 | | 0.683384 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214805772 6.0267930823
2 0.3761491611 10.2355393435
3 0.4597281580 12.5098395399
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.875797584568573
@@ 2 2 -112.721129000688350
@@ 2 3 -112.637550003789741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6109 %
Double Excitation Contribution : 8.3891 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.143952 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106350 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060567 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074967 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.061432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3212 %
Double Excitation Contribution : 58.6788 %
||T1||/||T2|| : 0.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.613666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.274171 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.546469 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.341393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.128563
Printed all double excitations greater than 0.153204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5146 %
Double Excitation Contribution : 33.4854 %
||T1||/||T2|| : 1.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.733344 |
| 1 2 | 3 1 | 78 | | -0.315384 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.151257 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.366256 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.160771 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.261579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.163113
Printed all double excitations greater than 0.115733
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= 0.459728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221498 6.027278
2 0.376244 10.238118
3 0.459763 12.510785
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.637515253849642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6185 %
Double Excitation Contribution : 8.3815 %
||T1||/||T2|| : 3.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937559 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.143873 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.106271 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060557 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074956 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.061338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3560 %
Double Excitation Contribution : 58.6440 %
||T1||/||T2|| : 0.8398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.613896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.273927 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.546252 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.341361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.128617
Printed all double excitations greater than 0.153159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6525 %
Double Excitation Contribution : 33.3475 %
||T1||/||T2|| : 1.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.734242 |
| 1 2 | 3 1 | 78 | | -0.315681 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.151342 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.365090 |
| 2 3 3 1 | 1 10 1 4 | 46 55 | 21106 | -0.160522 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.260787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.163282
Printed all double excitations greater than 0.115495
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= 0.376244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222062 6.042611
2 0.379104 10.315934
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= 0.379104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222042 6.042079
2 0.379010 10.313400
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.718267669431995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8388 %
Double Excitation Contribution : 8.1612 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.938571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.141325 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.103714 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.060300 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074747 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.059122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3391 %
Double Excitation Contribution : 57.6609 %
||T1||/||T2|| : 0.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.620340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.266413 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.540218 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.340647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.130137
Printed all double excitations greater than 0.151870
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223059 6.069750
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223053 6.069586
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.874224983968787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1766 %
Double Excitation Contribution : 7.8234 %
||T1||/||T2|| : 3.4325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.137263 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.099736 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.059836 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192017
Printed all double excitations greater than 0.055941
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.420187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1630992073 4.4381551951
2 0.3325189372 9.0483005562
3 0.3871393639 10.5345979734
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.934178954473225
@@ 2 2 -112.764759224643740
@@ 2 3 -112.710138797923946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.3528 % / 1.6560 %
||T1||/||T2|| : 6.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.038261 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057815 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.038764 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041714 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5047 %
Double Excitation Contribution (+/-): 2.2392 % / 12.2561 %
||T1||/||T2|| : 2.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.868805 |
| 2 1 | 1 5 | 61 | | 0.222418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.082850 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.133488 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.199113 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.213068 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.091334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.184937
Printed all double excitations greater than 0.076145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4827 %
Double Excitation Contribution (+/-): 9.5237 % / 51.9936 %
||T1||/||T2|| : 0.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.213563 |
| 1 2 | 3 1 | 78 | | 0.129037 |
| 2 1 | 1 4 | 46 | | -0.530350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.267097 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.441962 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.470545 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.169254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.124069
Printed all double excitations greater than 0.156866
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= 0.387139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163392 4.446118
2 0.333253 9.068288
3 0.388373 10.568174
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= 0.388373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163385 4.445928
2 0.333250 9.068183
3 0.388335 10.567146
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.708942665839473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0083 %
Double Excitation Contribution (+/-): 0.3496 % / 1.6421 %
||T1||/||T2|| : 7.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037927 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.057446 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.038421 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.041419 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8636 %
Double Excitation Contribution (+/-): 2.1451 % / 11.9913 %
||T1||/||T2|| : 2.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.871584 |
| 2 1 | 1 5 | 61 | | 0.218713 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.081690 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.130384 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.196162 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.210742 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.090946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185325
Printed all double excitations greater than 0.075197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4112 %
Double Excitation Contribution (+/-): 9.5923 % / 51.9965 %
||T1||/||T2|| : 0.7897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.221140 |
| 1 2 | 3 1 | 78 | | 0.132946 |
| 2 1 | 1 4 | 46 | | -0.525420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.268127 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.439987 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.471933 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.171345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.123954
Printed all double excitations greater than 0.156957
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= 0.333250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163852 4.458629
2 0.334377 9.098854
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= 0.334377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163845 4.458460
2 0.334360 9.098385
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.762918650481566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3450 % / 1.6209 %
||T1||/||T2|| : 7.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037420 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.056866 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.037944 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.040964 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.033320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4125 %
Double Excitation Contribution (+/-): 2.0050 % / 11.5825 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.875794 |
| 2 1 | 1 5 | 61 | | 0.212883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.079922 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.125615 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.191817 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.206872 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.090195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.185917
Printed all double excitations greater than 0.073722
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165165 4.494362
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165159 4.494214
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.932118833230646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1066 %
Double Excitation Contribution (+/-): 0.3326 % / 1.5609 %
||T1||/||T2|| : 7.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.956400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036055 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.055302 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.036482 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039557 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | -0.032586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027520
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214805772 6.0267930823
2 0.3761491611 10.2355393435
3 0.4597281580 12.5098395399
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.875797584568559
@@ 3 2 -112.721129000688336
@@ 3 3 -112.637550003789755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6109 %
Double Excitation Contribution : 8.3891 %
||T1||/||T2|| : 3.3046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106350 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.143952 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.061432 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060567 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191427
Printed all double excitations greater than 0.057928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3212 %
Double Excitation Contribution : 58.6788 %
||T1||/||T2|| : 0.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.613666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.546469 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.274171 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.341393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.128563
Printed all double excitations greater than 0.153204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.5146 %
Double Excitation Contribution : 33.4854 %
||T1||/||T2|| : 1.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.733344 |
| 1 3 | 3 1 | 84 | | -0.315384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.151257 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.261579 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.366256 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.160771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.163113
Printed all double excitations greater than 0.115733
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= 0.459728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221498 6.027278
2 0.376244 10.238118
3 0.459763 12.510785
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.637515253849656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6185 %
Double Excitation Contribution : 8.3815 %
||T1||/||T2|| : 3.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.106271 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.143873 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.061338 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060557 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3560 %
Double Excitation Contribution : 58.6440 %
||T1||/||T2|| : 0.8398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.613896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.546252 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.273927 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.341361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.128617
Printed all double excitations greater than 0.153159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.6525 %
Double Excitation Contribution : 33.3475 %
||T1||/||T2|| : 1.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.734242 |
| 1 3 | 3 1 | 84 | | -0.315681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.151342 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.260787 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.365090 |
| 2 1 3 2 | 1 7 1 1 | 46 82 | 22726 | -0.160522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.163282
Printed all double excitations greater than 0.115495
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= 0.376244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222062 6.042611
2 0.379104 10.315934
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= 0.379104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222042 6.042079
2 0.379010 10.313400
Converged root to diff. 0.000093 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.718267669431981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8388 %
Double Excitation Contribution : 8.1612 %
||T1||/||T2|| : 3.3546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.938571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.103714 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.141325 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.059122 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.060300 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3391 %
Double Excitation Contribution : 57.6609 %
||T1||/||T2|| : 0.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.620340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.540218 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.266413 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.340647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.130137
Printed all double excitations greater than 0.151870
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223059 6.069750
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223053 6.069586
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.874224983968773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1766 %
Double Excitation Contribution : 7.8234 %
||T1||/||T2|| : 3.4325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.099736 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.137263 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.059836 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192017
Printed all double excitations greater than 0.055941
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.420187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1630992073 4.4381551951
2 0.3325189372 9.0483005562
3 0.3871393639 10.5345979734
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.934178954473211
@@ 3 2 -112.764759224643740
@@ 3 3 -112.710138797923932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9912 %
Double Excitation Contribution (+/-): 0.3528 % / 1.6560 %
||T1||/||T2|| : 6.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057815 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038764 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041714 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.038261 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5047 %
Double Excitation Contribution (+/-): 2.2392 % / 12.2561 %
||T1||/||T2|| : 2.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.868805 |
| 3 1 | 1 5 | 61 | | 0.222418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.082850 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.199113 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.133488 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.213068 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.091334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.184937
Printed all double excitations greater than 0.076145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4827 %
Double Excitation Contribution (+/-): 9.5237 % / 51.9936 %
||T1||/||T2|| : 0.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.213563 |
| 1 3 | 3 1 | 84 | | 0.129037 |
| 3 1 | 1 4 | 46 | | -0.530350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.441962 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.267097 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.470545 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.169254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.124069
Printed all double excitations greater than 0.156866
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= 0.387139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163392 4.446118
2 0.333253 9.068288
3 0.388373 10.568174
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= 0.388373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163385 4.445928
2 0.333250 9.068183
3 0.388335 10.567146
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.708942665839473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0083 %
Double Excitation Contribution (+/-): 0.3496 % / 1.6421 %
||T1||/||T2|| : 7.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.057446 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.038421 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.041419 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037927 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8636 %
Double Excitation Contribution (+/-): 2.1451 % / 11.9913 %
||T1||/||T2|| : 2.4645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.871584 |
| 3 1 | 1 5 | 61 | | 0.218713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.081690 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.196162 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.130384 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.210742 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.090946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185325
Printed all double excitations greater than 0.075197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4112 %
Double Excitation Contribution (+/-): 9.5923 % / 51.9965 %
||T1||/||T2|| : 0.7897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.221140 |
| 1 3 | 3 1 | 84 | | 0.132946 |
| 3 1 | 1 4 | 46 | | -0.525420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.439987 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.268127 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.471933 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.171345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.123954
Printed all double excitations greater than 0.156957
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= 0.333250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163852 4.458629
2 0.334377 9.098854
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= 0.334377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163845 4.458460
2 0.334360 9.098385
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.762918650481552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.3450 % / 1.6209 %
||T1||/||T2|| : 7.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.056866 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.037944 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.040964 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037420 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.033320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4125 %
Double Excitation Contribution (+/-): 2.0050 % / 11.5825 %
||T1||/||T2|| : 2.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.875794 |
| 3 1 | 1 5 | 61 | | 0.212883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.079922 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.191817 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.125615 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.206872 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.090195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.185917
Printed all double excitations greater than 0.073722
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165165 4.494362
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165159 4.494214
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.932118833230632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1066 %
Double Excitation Contribution (+/-): 0.3326 % / 1.5609 %
||T1||/||T2|| : 7.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.956400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.055302 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.036482 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039557 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036055 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | -0.032586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027520
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.566934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045038325 5.5648323576
2 0.2073875282 5.6433017091
3 0.4690958487 12.7647473692
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892774329341947
@@ 4 2 -112.889890633649344
@@ 4 3 -112.628182313145189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8965 %
Double Excitation Contribution : 14.1035 %
||T1||/||T2|| : 2.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.643383 |
| 3 2 | 1 1 | 31 | | 0.643383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.155377 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.155377 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.155377 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.155377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.185361
Printed all double excitations greater than 0.075109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9620 %
Double Excitation Contribution : 17.0380 %
||T1||/||T2|| : 2.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.632558 |
| 3 2 | 1 1 | 31 | | 0.632558 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.162957 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.162957 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.176650 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.176650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.182167
Printed all double excitations greater than 0.082554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1105 %
Double Excitation Contribution : 98.8895 %
||T1||/||T2|| : 0.1060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.039055 |
| 3 2 | 1 1 | 31 | | 0.039055 |
| 4 1 | 1 5 | 25 | | 0.084134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.021076
Printed all double excitations greater than 0.198886
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= 0.469096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204980 5.577792
2 0.208129 5.663489
3 0.473804 12.892869
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= 0.473804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204955 5.577110
2 0.208094 5.662514
3 0.473589 12.887014
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= 0.473589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204957 5.577160
2 0.208096 5.662573
3 0.473599 12.887282
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.623679232611337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5996 %
Double Excitation Contribution : 13.4004 %
||T1||/||T2|| : 2.5421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.646079 |
| 3 2 | 1 1 | 31 | | 0.646079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.150307 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.150307 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.150307 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.150307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.186118
Printed all double excitations greater than 0.073213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6507 %
Double Excitation Contribution : 16.3493 %
||T1||/||T2|| : 2.2620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.635244 |
| 3 2 | 1 1 | 31 | | 0.635244 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.158534 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.158534 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.172199 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.172199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.182921
Printed all double excitations greater than 0.080869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1196 %
Double Excitation Contribution : 98.8804 %
||T1||/||T2|| : 0.1064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.037833 |
| 3 2 | 1 1 | 31 | | 0.037833 |
| 4 1 | 1 5 | 25 | | 0.085733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.932825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.021162
Printed all double excitations greater than 0.198877
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= 0.208096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206137 5.609282
2 0.209777 5.708314
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= 0.209777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206127 5.608989
2 0.209766 5.708023
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.887512151801232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9682 %
Double Excitation Contribution : 12.0318 %
||T1||/||T2|| : 2.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651291 |
| 3 2 | 1 1 | 31 | | 0.651291 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.140055 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.140055 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.140055 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.140055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187583
Printed all double excitations greater than 0.069374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0287 %
Double Excitation Contribution : 14.9713 %
||T1||/||T2|| : 2.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.640581 |
| 3 2 | 1 1 | 31 | | 0.640581 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.149468 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.149468 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.163014 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.163014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.184422
Printed all double excitations greater than 0.077385
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206150 5.609631
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.891128011337088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9782 %
Double Excitation Contribution : 12.0218 %
||T1||/||T2|| : 2.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.651326 |
| 3 2 | 1 1 | 31 | | 0.651326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.139990 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.139990 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.139990 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.139990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187593
Printed all double excitations greater than 0.069345
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1863928633 5.0720078185
2 0.1991451206 5.4190143911
3 0.4229607021 11.5093461692
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.910885298462532
@@ 4 2 -112.898133041171889
@@ 4 3 -112.674317459756750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7394 %
Double Excitation Contribution (+/-): 0.2580 % / 3.0026 %
||T1||/||T2|| : 5.4469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681767 |
| 3 2 | 1 1 | 31 | | 0.681767 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.059677 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.059677 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.075177 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.075177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196712
Printed all double excitations greater than 0.036114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7336 %
Double Excitation Contribution (+/-): 0.2700 % / 3.9963 %
||T1||/||T2|| : 4.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.679455 |
| 3 2 | 1 1 | 31 | | -0.679455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.065651 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.065651 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.088222 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.088222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1453 %
Double Excitation Contribution (+/-): 7.4245 % / 91.4302 %
||T1||/||T2|| : 0.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.074197 |
| 3 2 | 1 1 | 31 | | -0.074197 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.205223 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.250928 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.885333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.021404
Printed all double excitations greater than 0.198851
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= 0.422961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186415 5.072611
2 0.199603 5.431475
3 0.427861 11.642690
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= 0.427861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186404 5.072305
2 0.199574 5.430696
3 0.427632 11.636452
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= 0.427632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186402 5.072255
2 0.199573 5.430654
3 0.427643 11.636745
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.669635642007435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9210 %
Double Excitation Contribution (+/-): 0.2571 % / 2.8219 %
||T1||/||T2|| : 5.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.682463 |
| 3 2 | 1 1 | 31 | | 0.682463 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056864 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056864 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.072194 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9392 %
Double Excitation Contribution (+/-): 0.2678 % / 3.7931 %
||T1||/||T2|| : 4.8606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.680245 |
| 3 2 | 1 1 | 31 | | -0.680245 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.062937 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.062937 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.085413 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.085413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1093 %
Double Excitation Contribution (+/-): 7.4567 % / 91.4340 %
||T1||/||T2|| : 0.1059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.073005 |
| 3 2 | 1 1 | 31 | | -0.073005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4906 | 0.206749 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.251483 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.885183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.021065
Printed all double excitations greater than 0.198888
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= 0.199573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186604 5.077748
2 0.200533 5.456779
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= 0.200533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186609 5.077893
2 0.200529 5.456663
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.896749467517267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2220 %
Double Excitation Contribution (+/-): 0.2544 % / 2.5236 %
||T1||/||T2|| : 5.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683605 |
| 3 2 | 1 1 | 31 | | 0.683605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052008 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.052008 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067022 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.067022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.033335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2882 %
Double Excitation Contribution (+/-): 0.2628 % / 3.4490 %
||T1||/||T2|| : 5.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.681582 |
| 3 2 | 1 1 | 31 | | -0.681582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.058245 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.058245 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.080429 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.080429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038532
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186618 5.078135
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.910660110703247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2346 %
Double Excitation Contribution (+/-): 0.2541 % / 2.5112 %
||T1||/||T2|| : 5.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683651 |
| 3 2 | 1 1 | 31 | | 0.683651 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051797 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051797 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.066810 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.066810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033259
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6336592789
Total MP2 energy: -113.0701945033
Total CC2 energy: -113.1052063873
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2379140 | 6.47397 | 52216.092 | 93.73 |
| ^1A1 | 2 | 0.3012370 | 8.19707 | 66113.872 | 89.26 |
| ^1A1 | 3 | 0.5046375 | 13.73188 | 110755.123 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1764704 | 4.80200 | 38730.769 | 98.32 |
| ^3A1 | 2 | 0.2036981 | 5.54291 | 44706.571 | 98.02 |
| ^3A1 | 3 | 0.4235357 | 11.52499 | 92955.332 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2327748 | 6.33413 | 51088.167 | 93.93 |
| ^1B1 | 2 | 0.4426178 | 12.04424 | 97143.371 | 88.48 |
| ^1B1 | 3 | 0.4874833 | 13.26510 | 106990.223 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1787883 | 4.86508 | 39239.499 | 98.70 |
| ^3B1 | 2 | 0.3592370 | 9.77533 | 78843.398 | 97.13 |
| ^3B1 | 3 | 0.4527195 | 12.31912 | 99360.436 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2327748 | 6.33413 | 51088.167 | 93.93 |
| ^1B2 | 2 | 0.4426178 | 12.04424 | 97143.371 | 88.48 |
| ^1B2 | 3 | 0.4874833 | 13.26510 | 106990.223 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1787883 | 4.86508 | 39239.499 | 98.70 |
| ^3B2 | 2 | 0.3592370 | 9.77533 | 78843.398 | 97.13 |
| ^3B2 | 3 | 0.4527195 | 12.31912 | 99360.436 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2267139 | 6.16920 | 49757.953 | 92.54 |
| ^1A2 | 2 | 0.2379150 | 6.47400 | 52216.298 | 91.20 |
| ^1A2 | 3 | 0.6248068 | 17.00186 | 137129.243 | 89.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2036970 | 5.54288 | 44706.315 | 98.02 |
| ^3A2 | 2 | 0.2248128 | 6.11747 | 49340.695 | 97.57 |
| ^3A2 | 3 | 0.6256341 | 17.02437 | 137310.803 | 96.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8672923636
2 ^1A1 -112.8039694201
3 ^1A1 -112.6005689114
1 ^3A1 -112.9287360174
2 ^3A1 -112.9015082594
3 ^3A1 -112.6816707264
1 ^1B1 -112.8724315694
2 ^1B1 -112.6625886172
3 ^1B1 -112.6177230572
1 ^3B1 -112.9264180728
2 ^3B1 -112.7459694309
3 ^3B1 -112.6524869276
1 ^1B2 -112.8724315694
2 ^1B2 -112.6625886172
3 ^1B2 -112.6177230572
1 ^3B2 -112.9264180728
2 ^3B2 -112.7459694309
3 ^3B2 -112.6524869276
1 ^1A2 -112.8784924681
2 ^1A2 -112.8672914237
3 ^1A2 -112.4803995770
1 ^3A2 -112.9015094283
2 ^3A2 -112.8803936359
3 ^3A2 -112.4795723307
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.1052063873
Total CCSD energy: -113.0566849522
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1996018 | 5.43144 | 43807.539 | 92.39 |
| ^1A1 | 2 | 0.3281799 | 8.93023 | 72027.172 | 91.75 |
| ^1A1 | 3 | 0.5211025 | 14.17992 | 114368.789 | 90.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1441691 | 3.92304 | 31641.450 | 98.56 |
| ^3A1 | 2 | 0.1727898 | 4.70185 | 37922.970 | 98.17 |
| ^3A1 | 3 | 0.4165566 | 11.33508 | 91423.607 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2209996 | 6.01370 | 48503.802 | 94.29 |
| ^1B1 | 2 | 0.4185063 | 11.38814 | 91851.510 | 71.12 |
| ^1B1 | 3 | 0.4623227 | 12.58044 | 101468.102 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1630825 | 4.43770 | 35792.474 | 98.71 |
| ^3B1 | 2 | 0.3492471 | 9.50350 | 76650.881 | 96.29 |
| ^3B1 | 3 | 0.4201874 | 11.43388 | 92220.475 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2209996 | 6.01370 | 48503.802 | 94.29 |
| ^1B2 | 2 | 0.4185063 | 11.38814 | 91851.510 | 71.12 |
| ^1B2 | 3 | 0.4623227 | 12.58044 | 101468.102 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1630825 | 4.43770 | 35792.474 | 98.71 |
| ^3B2 | 2 | 0.3492471 | 9.50350 | 76650.881 | 96.29 |
| ^3B2 | 3 | 0.4201874 | 11.43388 | 92220.475 | 97.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1959365 | 5.33170 | 43003.084 | 92.01 |
| ^1A2 | 2 | 0.1996020 | 5.43145 | 43807.578 | 89.17 |
| ^1A2 | 3 | 0.5669338 | 15.42705 | 124427.593 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1727907 | 4.70187 | 37923.175 | 98.17 |
| ^3A2 | 2 | 0.1894546 | 5.15532 | 41580.472 | 97.43 |
| ^3A2 | 3 | 0.5227413 | 14.22451 | 114728.449 | 0.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8570831181
2 ^1A1 -112.7285050067
3 ^1A1 -112.5355824022
1 ^3A1 -112.9125158954
2 ^3A1 -112.8838951845
3 ^3A1 -112.6401283426
1 ^1B1 -112.8356853667
2 ^1B1 -112.6381786759
3 ^1B1 -112.5943622596
1 ^3B1 -112.8936024389
2 ^3B1 -112.7074378392
3 ^3B1 -112.6364975492
1 ^1B2 -112.8356853667
2 ^1B2 -112.6381786759
3 ^1B2 -112.5943622596
1 ^3B2 -112.8936024389
2 ^3B2 -112.7074378392
3 ^3B2 -112.6364975492
1 ^1A2 -112.8607484845
2 ^1A2 -112.8570829389
3 ^1A2 -112.4897511184
1 ^3A2 -112.8838942513
2 ^3A2 -112.8672303812
3 ^3A2 -112.5339436690
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0566849522
Total CC3 energy: -113.0972781618
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2097715 | 5.70817 | 46039.529 | 89.63 |
| ^1A1 | 2 | 0.3254719 | 8.85654 | 71432.833 | 83.49 |
| ^1A1 | 3 | 0.4911886 | 13.36592 | 107803.444 | 54.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1603392 | 4.36305 | 35190.379 | 97.91 |
| ^3A1 | 2 | 0.1866210 | 5.07821 | 40958.565 | 97.24 |
| ^3A1 | 3 | 0.4076609 | 11.09302 | 89471.224 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2230532 | 6.06959 | 48954.514 | 92.18 |
| ^1B1 | 2 | 0.3790105 | 10.31340 | 83183.187 | 42.34 |
| ^1B1 | 3 | 0.4597629 | 12.51079 | 100906.294 | 66.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1651593 | 4.49421 | 36248.282 | 98.11 |
| ^3B1 | 2 | 0.3343595 | 9.09839 | 73383.430 | 86.41 |
| ^3B1 | 3 | 0.3883355 | 10.56715 | 85229.789 | 38.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2230532 | 6.06959 | 48954.514 | 92.18 |
| ^1B2 | 2 | 0.3790105 | 10.31340 | 83183.187 | 42.34 |
| ^1B2 | 3 | 0.4597629 | 12.51079 | 100906.294 | 66.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1651593 | 4.49421 | 36248.282 | 98.11 |
| ^3B2 | 2 | 0.3343595 | 9.09839 | 73383.430 | 86.41 |
| ^3B2 | 3 | 0.3883355 | 10.56715 | 85229.789 | 38.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2061502 | 5.60963 | 45244.728 | 87.98 |
| ^1A2 | 2 | 0.2097660 | 5.70802 | 46038.317 | 85.03 |
| ^1A2 | 3 | 0.4735989 | 12.88728 | 103942.949 | 1.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1866181 | 5.07814 | 40957.928 | 97.23 |
| ^3A2 | 2 | 0.2005287 | 5.45666 | 44010.961 | 96.29 |
| ^3A2 | 3 | 0.4276425 | 11.63674 | 93856.684 | 1.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8875066297
2 ^1A1 -112.7718062244
3 ^1A1 -112.6060895243
1 ^3A1 -112.9369389981
2 ^3A1 -112.9106572050
3 ^3A1 -112.6896172646
1 ^1B1 -112.8742249840
2 ^1B1 -112.7182676694
3 ^1B1 -112.6375152538
1 ^3B1 -112.9321188332
2 ^3B1 -112.7629186505
3 ^3B1 -112.7089426658
1 ^1B2 -112.8742249840
2 ^1B2 -112.7182676694
3 ^1B2 -112.6375152538
1 ^3B2 -112.9321188332
2 ^3B2 -112.7629186505
3 ^3B2 -112.7089426658
1 ^1A2 -112.8911280113
2 ^1A2 -112.8875121518
3 ^1A2 -112.6236792326
1 ^3A2 -112.9106601107
2 ^3A2 -112.8967494675
3 ^3A2 -112.6696356420
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 36985.495 3715.597
Date and time (Linux) : Wed Oct 9 15:45:07 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 16 minutes 27 seconds
Total wall time used in DALTON: 1 hour 1 minute 56 seconds
Date and time (Linux) : Wed Oct 9 15:45:07 2019
Host name : nazare070.cluster
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