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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:22:25 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 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 0.62 seconds
Total CPU time used in HERMIT: 0.66 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.682591 -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 15:22:25 2019
Host name : nazare072.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 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 0.080
.-----------------------------------.
| --- 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 15:22:25 2019
Host name : nazare072.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 15:22:25 2019
Host name : nazare072.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6578
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4755
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.0438550007142453
Iter. 1: Coupled cluster CC2 energy : -113.0399420999389406
Iter. 2: Coupled cluster CC2 energy : -113.0619660416470253
Iter. 3: Coupled cluster CC2 energy : -113.0793884927372801
Iter. 4: Coupled cluster CC2 energy : -113.0787277728791338
Iter. 5: Coupled cluster CC2 energy : -113.0783122466423265
Iter. 6: Coupled cluster CC2 energy : -113.0785638142130836
Iter. 7: Coupled cluster CC2 energy : -113.0785361649568586
Iter. 8: Coupled cluster CC2 energy : -113.0785213717533395
Iter. 9: Coupled cluster CC2 energy : -113.0785221098388149
Iter. 10: Coupled cluster CC2 energy : -113.0785223802626689
Iter. 11: Coupled cluster CC2 energy : -113.0785228089962970
Iter. 12: Coupled cluster CC2 energy : -113.0785227868800007
Iter. 13: Coupled cluster CC2 energy : -113.0785228638964526
Iter. 14: Coupled cluster CC2 energy : -113.0785228706478165
CC2 energy converged to within 0.10D-07 is -113.078522870648
Final 2-norm of the CC vector function: 1.53160376D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total MP2 energy: -113.0438550007
Total CC2 energy: -113.0785228706
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2379982451 6.4762616877
2 0.3013122410 8.1991231574
3 0.5045454840 13.7293810153
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.840524625584877
@@ 1 2 -112.777210629635462
@@ 1 3 -112.573977386692491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7437 %
Double Excitation Contribution : 6.2563 %
||T1||/||T2|| : 3.8709
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 | 82 | | -0.672482 |
| 3 3 | 1 1 | 97 | | 0.672482 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.113571 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.053991 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.113571 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.053991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2703 %
Double Excitation Contribution : 10.7297 %
||T1||/||T2|| : 2.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.215881 |
| 1 1 | 3 3 | 57 | | -0.206723 |
| 2 2 | 1 1 | 82 | | 0.615771 |
| 3 3 | 1 1 | 97 | | 0.615771 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.118505 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196951 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.118505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4417 %
Double Excitation Contribution : 6.5583 %
||T1||/||T2|| : 3.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.898045 |
| 1 1 | 2 3 | 56 | | -0.229975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.061436 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.101364 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.101364 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.063890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.193330
Printed all double excitations greater than 0.051219
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1766320929 4.8064037443
2 0.2038157550 5.5461088168
3 0.4235442133 11.5252243171
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.901890777725185
@@ 1 2 -112.874707115668201
@@ 1 3 -112.654978657381392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3186 %
Double Excitation Contribution (+/-): 1.0385 % / 0.6429 %
||T1||/||T2|| : 7.6467
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 | 82 | | 0.684833 |
| 3 3 | 1 1 | 97 | | 0.684833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.078011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0202 %
Double Excitation Contribution (+/-): 0.3683 % / 1.6115 %
||T1||/||T2|| : 7.0364
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 | 82 | | 0.686163 |
| 3 3 | 1 1 | 97 | | -0.686163 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.090834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4115 %
Double Excitation Contribution (+/-): 0.5163 % / 1.0721 %
||T1||/||T2|| : 7.8711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.888610 |
| 1 1 | 3 3 | 57 | | -0.410091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.034914 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.044000 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.034914 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.044000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025207
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2330599538 6.3418839460
2 0.4441414786 12.0857044173
3 0.4874424713 13.2639843663
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.845462916876272
@@ 2 2 -112.634381392063347
@@ 2 3 -112.591080399364643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9319 %
Double Excitation Contribution : 6.0681 %
||T1||/||T2|| : 3.9344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.947091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051215 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067511 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.122140 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5082 %
Double Excitation Contribution : 11.4918 %
||T1||/||T2|| : 2.7752
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 | 46 | | -0.300992 |
| 2 1 | 1 2 | 16 | | 0.857564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 1 | 4 2 | 82 | 0.069045 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.076925 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.191233 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.152288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4999 %
Double Excitation Contribution : 6.5001 %
||T1||/||T2|| : 3.7927
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 | 46 | | 0.895408 |
| 1 2 | 3 1 | 48 | | -0.273854 |
| 2 1 | 1 2 | 16 | | 0.212034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.128589 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.108596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050991
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1790148468 4.8712417747
2 0.3601160291 9.7992556268
3 0.4524817354 12.3126543498
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.899508023881054
@@ 2 2 -112.718406841593634
@@ 2 3 -112.626041135254368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7062 %
Double Excitation Contribution (+/-): 0.3789 % / 0.9149 %
||T1||/||T2|| : 8.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.961544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034286 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034654 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1408 %
Double Excitation Contribution (+/-): 0.7628 % / 2.0963 %
||T1||/||T2|| : 5.8288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.944537 |
| 2 1 | 2 2 | 17 | | 0.202491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036173 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.057187 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.055339 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.072458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2182 %
Double Excitation Contribution (+/-): 0.4657 % / 1.3161 %
||T1||/||T2|| : 7.4244
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 | 46 | | 0.907705 |
| 1 2 | 3 1 | 48 | | -0.362877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.058623 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.045358 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.051892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026697
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2330599538 6.3418839460
2 0.4441414786 12.0857044173
3 0.4874424713 13.2639843663
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.845462916876272
@@ 3 2 -112.634381392063347
@@ 3 3 -112.591080399364657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9319 %
Double Excitation Contribution : 6.0681 %
||T1||/||T2|| : 3.9344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.947091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.051215 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067511 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102529 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.122140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5082 %
Double Excitation Contribution : 11.4918 %
||T1||/||T2|| : 2.7752
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 | 52 | | -0.300992 |
| 3 1 | 1 2 | 16 | | 0.857564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 2 2 1 | 19 2 | 97 | 0.069045 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.076925 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.152288 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.191233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4999 %
Double Excitation Contribution : 6.5001 %
||T1||/||T2|| : 3.7927
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 | 52 | | 0.895408 |
| 1 3 | 3 1 | 54 | | -0.273854 |
| 3 1 | 1 2 | 16 | | 0.212034 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.108596 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.128589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050991
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1790148468 4.8712417747
2 0.3601160291 9.7992556268
3 0.4524817354 12.3126543498
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.899508023881040
@@ 3 2 -112.718406841593634
@@ 3 3 -112.626041135254383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7062 %
Double Excitation Contribution (+/-): 0.3789 % / 0.9149 %
||T1||/||T2|| : 8.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.961544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045159 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034286 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1408 %
Double Excitation Contribution (+/-): 0.7628 % / 2.0963 %
||T1||/||T2|| : 5.8288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.944537 |
| 3 1 | 2 2 | 17 | | 0.202491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036173 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.072458 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.057187 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.055339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2182 %
Double Excitation Contribution (+/-): 0.4657 % / 1.3161 %
||T1||/||T2|| : 7.4244
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 | 52 | | 0.907705 |
| 1 3 | 3 1 | 54 | | -0.362877 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.051892 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.058623 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.045358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026697
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268068363 6.1717279638
2 0.2379991296 6.4762857574
3 0.6246576412 16.9977990734
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.851716034355533
@@ 4 2 -112.840523741038993
@@ 4 3 -112.453865229482474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5499 %
Double Excitation Contribution : 7.4501 %
||T1||/||T2|| : 3.5246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.667816 |
| 3 2 | 1 1 | 19 | | 0.667890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.101094 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.101085 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.101088 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.101097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2077 %
Double Excitation Contribution : 8.7923 %
||T1||/||T2|| : 3.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663333 |
| 3 2 | 1 1 | 19 | | 0.663313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.115922 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.108116 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.115926 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2800 %
Double Excitation Contribution : 10.7200 %
||T1||/||T2|| : 2.8859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.651990 |
| 3 2 | 2 1 | 20 | | 0.651955 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.126688 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.131626 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.131632 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.126683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.188976
Printed all double excitations greater than 0.065483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2038145877 5.5460770522
2 0.2249445312 6.1210520641
3 0.6254952744 17.0205922332
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.874708282993879
@@ 4 2 -112.853578339461038
@@ 4 3 -112.453027596248333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0202 %
Double Excitation Contribution (+/-): 0.3683 % / 1.6115 %
||T1||/||T2|| : 7.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.686186 |
| 3 2 | 1 1 | 19 | | 0.686141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047419 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043413 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047422 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5691 %
Double Excitation Contribution (+/-): 0.4056 % / 2.0254 %
||T1||/||T2|| : 6.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.685822 |
| 3 2 | 1 1 | 19 | | -0.685807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.055778 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.047725 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055781 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.047726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4932 %
Double Excitation Contribution (+/-): 0.9045 % / 2.6023 %
||T1||/||T2|| : 5.2456
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 | 35 | | 0.679062 |
| 3 2 | 2 1 | 20 | | 0.679180 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.046816 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.063088 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.046823 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.065670 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.065662 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.063096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037453
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0785228706478165
Iter. 1: Coupled cluster CCSD energy : -112.9954496390979415
Iter. 2: Coupled cluster CCSD energy : -113.0224208769147083
Iter. 3: Coupled cluster CCSD energy : -113.0309111910821684
Iter. 4: Coupled cluster CCSD energy : -113.0309798885323147
Iter. 5: Coupled cluster CCSD energy : -113.0307079739498732
Iter. 6: Coupled cluster CCSD energy : -113.0304259003456906
Iter. 7: Coupled cluster CCSD energy : -113.0302967985221159
Iter. 8: Coupled cluster CCSD energy : -113.0302924975991345
Iter. 9: Coupled cluster CCSD energy : -113.0302845278939685
Iter. 10: Coupled cluster CCSD energy : -113.0302870803997308
Iter. 11: Coupled cluster CCSD energy : -113.0302853554230751
Iter. 12: Coupled cluster CCSD energy : -113.0302852980651238
Iter. 13: Coupled cluster CCSD energy : -113.0302852050112676
Iter. 14: Coupled cluster CCSD energy : -113.0302851970839555
CCSD energy converged to within 0.10D-07 is -113.030285197084
Final 2-norm of the CC vector function: 3.87196428D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0785228706
Total CCSD energy: -113.0302851971
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996514163 5.4327913958
2 0.3280823126 8.9275738617
3 0.5206739192 14.1682580645
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.830633780826531
@@ 1 2 -112.702202884445143
@@ 1 3 -112.509611277846389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3439 %
Double Excitation Contribution : 7.6561 %
||T1||/||T2|| : 3.4730
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 | 82 | | -0.667502 |
| 3 3 | 1 1 | 97 | | 0.667502 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.131147 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.131147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.192191
Printed all double excitations greater than 0.055339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6972 %
Double Excitation Contribution : 8.3028 %
||T1||/||T2|| : 3.3233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.298002 |
| 1 1 | 3 3 | 57 | | -0.270300 |
| 2 2 | 1 1 | 82 | | 0.596725 |
| 3 3 | 1 1 | 97 | | 0.596725 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116107 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.118078 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116107 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.073546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4079 %
Double Excitation Contribution : 9.5921 %
||T1||/||T2|| : 3.0701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.830007 |
| 1 1 | 2 3 | 56 | | -0.277836 |
| 2 2 | 1 1 | 82 | | -0.197306 |
| 3 3 | 1 1 | 97 | | -0.197306 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.084064 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.084064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.190166
Printed all double excitations greater than 0.061942
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1444277588 3.9300792345
2 0.1730031156 4.7076542471
3 0.4165192730 11.3340659674
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.885857438311177
@@ 1 2 -112.857282081519443
@@ 1 3 -112.613765924123911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5557 %
Double Excitation Contribution (+/-): 0.7283 % / 0.7161 %
||T1||/||T2|| : 8.2606
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 | 82 | | 0.685508 |
| 3 3 | 1 1 | 97 | | 0.685508 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.062101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1557 %
Double Excitation Contribution (+/-): 0.2279 % / 1.6164 %
||T1||/||T2|| : 7.2953
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 | 82 | | 0.686845 |
| 3 3 | 1 1 | 97 | | -0.686845 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.087448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3179 %
Double Excitation Contribution (+/-): 0.2821 % / 1.3999 %
||T1||/||T2|| : 7.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.861265 |
| 1 1 | 3 3 | 57 | | -0.457763 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.038999 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.038999 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.026740 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.026740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025939
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212681336 6.0210121957
2 0.4186617866 11.3923667287
3 0.4621353285 12.5753419796
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.809017063523697
@@ 2 2 -112.611623410503995
@@ 2 3 -112.568149868628069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2480 %
Double Excitation Contribution : 5.7520 %
||T1||/||T2|| : 4.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.947053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.053520 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067565 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106405 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073466 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.048088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.194163
Printed all double excitations greater than 0.047966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3279 %
Double Excitation Contribution : 29.6721 %
||T1||/||T2|| : 1.5395
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 | 46 | | -0.322024 |
| 2 1 | 1 2 | 16 | | 0.740891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129597 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.371916 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.164913 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.211070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.167723
Printed all double excitations greater than 0.108944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7610 %
Double Excitation Contribution : 11.2390 %
||T1||/||T2|| : 2.8103
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 | 46 | | 0.835678 |
| 1 2 | 3 1 | 48 | | -0.338009 |
| 2 1 | 1 2 | 16 | | 0.241304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.131343 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.079393 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.116268 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.079542 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.069823 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.076805 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.113531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188426
Printed all double excitations greater than 0.067049
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1634673309 4.4481723460
2 0.3498417041 9.5196770230
3 0.4198767805 11.4254283951
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.866817866216607
@@ 2 2 -112.680443492982690
@@ 2 3 -112.610408416580370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.2242 % / 1.0750 %
||T1||/||T2|| : 8.7163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960875 |
| 2 1 | 2 3 | 32 | | -0.199067 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.025210 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040907 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.029964 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.024108 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.023114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1883 %
Double Excitation Contribution (+/-): 0.4036 % / 3.4081 %
||T1||/||T2|| : 5.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.932631 |
| 2 1 | 2 2 | 17 | | 0.200040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042151 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.043163 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.046472 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.098225 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.085098 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.049490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2716 %
Double Excitation Contribution (+/-): 0.3051 % / 2.4233 %
||T1||/||T2|| : 5.9708
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 | 46 | | 0.869553 |
| 1 2 | 3 1 | 48 | | -0.422925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045078 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065191 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.042718 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.045530 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.045556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033036
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212681336 6.0210121957
2 0.4186617866 11.3923667287
3 0.4621353285 12.5753419796
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.809017063523697
@@ 3 2 -112.611623410503995
@@ 3 3 -112.568149868628055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2480 %
Double Excitation Contribution : 5.7520 %
||T1||/||T2|| : 4.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.947053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.053520 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.067565 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073466 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106405 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.048088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.194163
Printed all double excitations greater than 0.047966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3279 %
Double Excitation Contribution : 29.6721 %
||T1||/||T2|| : 1.5395
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 | 52 | | -0.322024 |
| 3 1 | 1 2 | 16 | | 0.740891 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129597 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.164913 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.371916 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.211070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.167723
Printed all double excitations greater than 0.108944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7610 %
Double Excitation Contribution : 11.2390 %
||T1||/||T2|| : 2.8103
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 | 52 | | 0.835678 |
| 1 3 | 3 1 | 54 | | -0.338009 |
| 3 1 | 1 2 | 16 | | 0.241304 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.079393 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.079542 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.116268 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.131343 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.113531 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.076805 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.069823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.188426
Printed all double excitations greater than 0.067049
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1634673309 4.4481723460
2 0.3498417041 9.5196770230
3 0.4198767805 11.4254283951
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.866817866216621
@@ 3 2 -112.680443492982690
@@ 3 3 -112.610408416580370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7009 %
Double Excitation Contribution (+/-): 0.2242 % / 1.0750 %
||T1||/||T2|| : 8.7163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960875 |
| 3 1 | 2 3 | 32 | | -0.199067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040907 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.029964 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.025210 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.023114 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.024108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1883 %
Double Excitation Contribution (+/-): 0.4036 % / 3.4081 %
||T1||/||T2|| : 5.0234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.932631 |
| 3 1 | 2 2 | 17 | | 0.200040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.043163 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042151 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.098225 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.049490 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.046472 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.085098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196151
Printed all double excitations greater than 0.039047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2716 %
Double Excitation Contribution (+/-): 0.3051 % / 2.4233 %
||T1||/||T2|| : 5.9708
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 | 52 | | 0.869553 |
| 1 3 | 3 1 | 54 | | -0.422925 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045078 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.042718 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.045530 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065191 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.045556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1960938024 5.3359837991
2 0.1996515565 5.4327952123
3 0.5643197642 15.3559219204
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.834191394655065
@@ 4 2 -112.830633640575257
@@ 4 3 -112.465965432903388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9654 %
Double Excitation Contribution : 8.0346 %
||T1||/||T2|| : 3.3832
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 | 34 | | -0.665963 |
| 3 2 | 1 1 | 19 | | 0.665963 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.108157 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.108157 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.108157 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191797
Printed all double excitations greater than 0.056691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1039 %
Double Excitation Contribution : 10.8961 %
||T1||/||T2|| : 2.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.655688 |
| 3 2 | 1 1 | 19 | | 0.655688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.135141 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.122512 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.135141 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.122512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.188790
Printed all double excitations greater than 0.066018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7457 %
Double Excitation Contribution : 98.2543 %
||T1||/||T2|| : 0.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.122796 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.921572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.026425
Printed all double excitations greater than 0.198247
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1730040706 4.7076802361
2 0.1895623291 5.1582533697
3 0.5199802249 14.1493816825
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.857281126442558
@@ 4 2 -112.840722867954142
@@ 4 3 -112.510304972142492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1558 %
Double Excitation Contribution (+/-): 0.2279 % / 1.6163 %
||T1||/||T2|| : 7.2954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.686844 |
| 3 2 | 1 1 | 19 | | 0.686845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049164 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.038278 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049164 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.038278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4102 %
Double Excitation Contribution (+/-): 0.2248 % / 2.3650 %
||T1||/||T2|| : 6.1330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.685506 |
| 3 2 | 1 1 | 19 | | -0.685506 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.063311 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045529 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063311 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.045529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6457 %
Double Excitation Contribution (+/-): 7.4184 % / 91.9359 %
||T1||/||T2|| : 0.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.055622 |
| 3 2 | 1 1 | 19 | | -0.055622 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.202729 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.249227 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.881027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.016071
Printed all double excitations greater than 0.199353
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.0302851970839555
Iter. 1: Coupled cluster CC3 energy : -113.0731068809689077
Iter. 2: Coupled cluster CC3 energy : -113.0671993547944396
Iter. 3: Coupled cluster CC3 energy : -113.0692856151087682
Iter. 4: Coupled cluster CC3 energy : -113.0702996339053499
Iter. 5: Coupled cluster CC3 energy : -113.0702444254563233
Iter. 6: Coupled cluster CC3 energy : -113.0703013284324925
Iter. 7: Coupled cluster CC3 energy : -113.0703105303044822
Iter. 8: Coupled cluster CC3 energy : -113.0703107982097038
Iter. 9: Coupled cluster CC3 energy : -113.0703109297267872
Iter. 10: Coupled cluster CC3 energy : -113.0703108403322119
Iter. 11: Coupled cluster CC3 energy : -113.0703109703221827
Iter. 12: Coupled cluster CC3 energy : -113.0703110189146372
Iter. 13: Coupled cluster CC3 energy : -113.0703110414331576
Iter. 14: Coupled cluster CC3 energy : -113.0703110439116443
CC3 energy converged to within 0.10D-07 is -113.070311043912
Final 2-norm of the CC vector function: 5.42229780D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0302851971
Total CC3 energy: -113.0703110439
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.520674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2078786502 5.6566658197
2 0.3273766412 8.9083715657
3 0.4901473183 13.3375869974
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.862432393708019
@@ 1 2 -112.742934402689087
@@ 1 3 -112.580163725622725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5461 %
Double Excitation Contribution : 11.4539 %
||T1||/||T2|| : 2.7804
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 | 82 | | -0.653665 |
| 3 3 | 1 1 | 97 | | 0.653665 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.172448 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.080556 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.172448 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.080556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188198
Printed all double excitations greater than 0.067687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9110 %
Double Excitation Contribution : 20.0890 %
||T1||/||T2|| : 1.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.310753 |
| 1 1 | 3 3 | 57 | | -0.266094 |
| 2 2 | 1 1 | 82 | | 0.541318 |
| 3 3 | 1 1 | 97 | | 0.541318 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.189052 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.236956 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.189052 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.178786
Printed all double excitations greater than 0.089642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9939 %
Double Excitation Contribution : 47.0061 %
||T1||/||T2|| : 1.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.620939 |
| 1 1 | 2 3 | 56 | | -0.322331 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.182720 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.182720 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.268273 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.268273 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.368717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.145594
Printed all double excitations greater than 0.137122
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= 0.490147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208105 5.662829
2 0.326891 8.895170
3 0.491447 13.372966
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= 0.491447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208102 5.662741
2 0.326906 8.895566
3 0.491399 13.371659
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.578911607200553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6861 %
Double Excitation Contribution : 11.3139 %
||T1||/||T2|| : 2.7998
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 | 82 | | -0.654202 |
| 3 3 | 1 1 | 97 | | 0.654202 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.170913 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.079784 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.170913 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.079784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.188347
Printed all double excitations greater than 0.067272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6521 %
Double Excitation Contribution : 19.3479 %
||T1||/||T2|| : 2.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.309012 |
| 1 1 | 3 3 | 57 | | -0.265709 |
| 2 2 | 1 1 | 82 | | 0.545495 |
| 3 3 | 1 1 | 97 | | 0.545495 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.185611 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.228958 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.185611 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.179613
Printed all double excitations greater than 0.087972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1101 %
Double Excitation Contribution : 44.8899 %
||T1||/||T2|| : 1.1080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.630581 |
| 1 1 | 2 3 | 56 | | -0.331961 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.175701 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.175701 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.270591 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.270592 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | 0.341893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.148472
Printed all double excitations greater than 0.134000
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= 0.326906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209199 5.692581
2 0.325498 8.857262
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= 0.325498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209209 5.692875
2 0.325495 8.857162
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 -112.744816333262492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3073 %
Double Excitation Contribution : 10.6927 %
||T1||/||T2|| : 2.8900
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 | 82 | | -0.656579 |
| 3 3 | 1 1 | 97 | | 0.656579 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.164047 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.076246 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.164047 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.076246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.189005
Printed all double excitations greater than 0.065399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5473 %
Double Excitation Contribution : 16.4527 %
||T1||/||T2|| : 2.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.302099 |
| 1 1 | 3 3 | 57 | | -0.263982 |
| 2 2 | 1 1 | 82 | | 0.561518 |
| 3 3 | 1 1 | 97 | | 0.561518 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.170911 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196742 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.170911 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.115353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.182808
Printed all double excitations greater than 0.081124
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209891 5.711434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209890 5.711401
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 -112.860420921879310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6467 %
Double Excitation Contribution : 10.3533 %
||T1||/||T2|| : 2.9426
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 | 82 | | -0.657875 |
| 3 3 | 1 1 | 97 | | 0.657875 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.160229 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.074225 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.160229 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.074225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.189364
Printed all double excitations greater than 0.064353
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.416519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1612189517 4.3869908377
2 0.1865852090 5.0772418112
3 0.4076503571 11.0927304891
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.909092092171434
@@ 1 2 -112.883725834868102
@@ 1 3 -112.662660686860093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6614 %
Double Excitation Contribution (+/-): 1.4961 % / 0.8425 %
||T1||/||T2|| : 6.4622
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 | 82 | | 0.682575 |
| 3 3 | 1 1 | 97 | | 0.682575 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.099028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution (+/-): 0.2573 % / 2.7996 %
||T1||/||T2|| : 5.6314
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 | 82 | | 0.682673 |
| 3 3 | 1 1 | 97 | | -0.682673 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.128330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6218 %
Double Excitation Contribution (+/-): 0.3605 % / 2.0177 %
||T1||/||T2|| : 6.4069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.867537 |
| 1 1 | 3 3 | 57 | | -0.432748 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047072 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047072 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.036840 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.036840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030843
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= 0.407650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161189 4.386173
2 0.186593 5.077442
3 0.407738 11.095117
Converged root to diff. -0.000088 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.662572972120785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6728 %
Double Excitation Contribution (+/-): 1.4853 % / 0.8419 %
||T1||/||T2|| : 6.4784
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 | 82 | | 0.682618 |
| 3 3 | 1 1 | 97 | | 0.682618 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9570 %
Double Excitation Contribution (+/-): 0.2570 % / 2.7861 %
||T1||/||T2|| : 5.6447
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 | 82 | | 0.682725 |
| 3 3 | 1 1 | 97 | | -0.682725 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.127902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6257 %
Double Excitation Contribution (+/-): 0.3598 % / 2.0145 %
||T1||/||T2|| : 6.4122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.867569 |
| 1 1 | 3 3 | 57 | | -0.432784 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.047008 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.047008 |
| 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.036796 |
| 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.036796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030818
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= 0.186593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160607 4.370349
2 0.186797 5.083006
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= 0.186797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160609 4.370387
2 0.186798 5.083036
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 -112.883512904358113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8927 %
Double Excitation Contribution (+/-): 1.2723 % / 0.8351 %
||T1||/||T2|| : 6.8156
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 | 82 | | 0.683438 |
| 3 3 | 1 1 | 97 | | 0.683438 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2376 %
Double Excitation Contribution (+/-): 0.2546 % / 2.5078 %
||T1||/||T2|| : 5.9330
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 | 82 | | 0.683792 |
| 3 3 | 1 1 | 97 | | -0.683792 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.118484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033241
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160563 4.369142
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 -112.909748020418874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9120 %
Double Excitation Contribution (+/-): 1.2537 % / 0.8343 %
||T1||/||T2|| : 6.8479
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 | 82 | | 0.683510 |
| 3 3 | 1 1 | 97 | | 0.683510 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.088092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197901
Printed all double excitations greater than 0.028900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218133862 6.0358492757
2 0.3770237478 10.2593380569
3 0.4597084083 12.5093021239
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.848497657677839
@@ 2 2 -112.693287296138308
@@ 2 3 -112.610602635570089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6096 %
Double Excitation Contribution : 8.3904 %
||T1||/||T2|| : 3.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060682 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075138 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.143727 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106165 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.061886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191426
Printed all double excitations greater than 0.057933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0842 %
Double Excitation Contribution : 58.9158 %
||T1||/||T2|| : 0.8351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.611337 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.547819 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.274125 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.342685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.128194
Printed all double excitations greater than 0.153513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2940 %
Double Excitation Contribution : 32.7060 %
||T1||/||T2|| : 1.4344
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 | 46 | | 0.739014 |
| 1 2 | 3 1 | 48 | | -0.316115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.151942 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.158788 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.360594 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.256158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.164066
Printed all double excitations greater than 0.114378
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= 0.459708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221830 6.036308
2 0.377113 10.261768
3 0.459739 12.510133
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.610572117756320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6166 %
Double Excitation Contribution : 8.3834 %
||T1||/||T2|| : 3.3058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.937573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060672 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075126 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.143656 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106092 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.061800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191433
Printed all double excitations greater than 0.057908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1152 %
Double Excitation Contribution : 58.8848 %
||T1||/||T2|| : 0.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.611537 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.547633 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.273924 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.342640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.128242
Printed all double excitations greater than 0.153473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4100 %
Double Excitation Contribution : 32.5900 %
||T1||/||T2|| : 1.4382
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 | 46 | | 0.739738 |
| 1 2 | 3 1 | 48 | | -0.316361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.152005 |
| 3 3 2 1 | 10 15 1 2 | 28 30 | 10078 | -0.158591 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.359570 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.255483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.164207
Printed all double excitations greater than 0.114175
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= 0.377113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222382 6.051326
2 0.379943 10.338765
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= 0.379943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222363 6.050804
2 0.379850 10.336255
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.690460668216076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8347 %
Double Excitation Contribution : 8.1653 %
||T1||/||T2|| : 3.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060418 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074921 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.141141 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.103567 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.059591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0840 %
Double Excitation Contribution : 57.9160 %
||T1||/||T2|| : 0.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.617843 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.541674 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.266478 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.341942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.129744
Printed all double excitations greater than 0.152205
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223375 6.078336
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223369 6.078174
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 -112.846942265258178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1736 %
Double Excitation Contribution : 7.8264 %
||T1||/||T2|| : 3.4318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.940090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059954 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074527 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.137075 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.099583 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.056186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.419877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635070219 4.4492523951
2 0.3332383644 9.0678771672
3 0.3878188115 10.5530866847
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.906804021969734
@@ 2 2 -112.737072679512877
@@ 2 3 -112.682492232371558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9934 %
Double Excitation Contribution (+/-): 0.3519 % / 1.6547 %
||T1||/||T2|| : 6.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.038229 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057762 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038830 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041588 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4193 %
Double Excitation Contribution (+/-): 2.2543 % / 12.3264 %
||T1||/||T2|| : 2.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.868888 |
| 2 1 | 1 3 | 31 | | 0.220547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.082734 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.134080 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.199511 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.214281 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.091644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.184845
Printed all double excitations greater than 0.076369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8687 %
Double Excitation Contribution (+/-): 9.4815 % / 51.6498 %
||T1||/||T2|| : 0.7974
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 | 46 | | -0.219344 |
| 1 2 | 3 1 | 48 | | 0.131832 |
| 2 1 | 1 2 | 16 | | -0.530592 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.441461 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.266759 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.468608 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.167761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.124690
Printed all double excitations greater than 0.156373
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= 0.387819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163789 4.456923
2 0.333954 9.087343
3 0.389010 10.585511
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= 0.389010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163780 4.456689
2 0.333930 9.086691
3 0.388972 10.584467
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 -112.681339027949804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.3489 % / 1.6413 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.955892 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037912 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.057411 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038506 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.041298 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7678 %
Double Excitation Contribution (+/-): 2.1632 % / 12.0690 %
||T1||/||T2|| : 2.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.871586 |
| 2 1 | 1 3 | 31 | | 0.216895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.081620 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.131081 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.196695 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.211976 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.091250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.185222
Printed all double excitations greater than 0.075451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8080 %
Double Excitation Contribution (+/-): 9.5467 % / 51.6454 %
||T1||/||T2|| : 0.7964
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 | 46 | | -0.226986 |
| 1 2 | 3 1 | 48 | | 0.135756 |
| 2 1 | 1 2 | 16 | | -0.525624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.439510 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.267734 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.469940 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.169783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.124592
Printed all double excitations greater than 0.156451
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= 0.333930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164245 4.469342
2 0.335080 9.117989
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= 0.335080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164239 4.469171
2 0.335062 9.117506
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.735248864582005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0356 %
Double Excitation Contribution (+/-): 0.3443 % / 1.6201 %
||T1||/||T2|| : 7.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956163 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037400 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.056826 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.038020 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.040854 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.033228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3184 %
Double Excitation Contribution (+/-): 2.0216 % / 11.6600 %
||T1||/||T2|| : 2.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.875774 |
| 2 1 | 1 3 | 31 | | 0.211134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.079856 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.126283 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.192305 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.208153 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | 0.090531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185815
Printed all double excitations greater than 0.073977
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165552 4.504900
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165547 4.504754
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 -112.904764369796467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1080 %
Double Excitation Contribution (+/-): 0.3318 % / 1.5602 %
||T1||/||T2|| : 7.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.956893 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036033 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.055264 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.036552 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039453 |
| 2 1 3 3 | 13 3 1 1 | 46 54 | (-) 11248 | -0.032500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027510
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218133862 6.0358492757
2 0.3770237478 10.2593380569
3 0.4597084083 12.5093021239
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.848497657677839
@@ 3 2 -112.693287296138308
@@ 3 3 -112.610602635570103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6096 %
Double Excitation Contribution : 8.3904 %
||T1||/||T2|| : 3.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060682 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075138 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106165 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.143727 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.061886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191426
Printed all double excitations greater than 0.057933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0842 %
Double Excitation Contribution : 58.9158 %
||T1||/||T2|| : 0.8351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.611337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.274125 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.547819 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.342685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.128194
Printed all double excitations greater than 0.153513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2940 %
Double Excitation Contribution : 32.7060 %
||T1||/||T2|| : 1.4344
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 | 52 | | 0.739014 |
| 1 3 | 3 1 | 54 | | -0.316115 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.151942 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.256158 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.360594 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.158788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.164066
Printed all double excitations greater than 0.114378
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= 0.459708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221830 6.036308
2 0.377113 10.261768
3 0.459739 12.510133
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.610572117756320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6166 %
Double Excitation Contribution : 8.3834 %
||T1||/||T2|| : 3.3058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.937573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060672 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.075126 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106092 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.143656 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.061800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191433
Printed all double excitations greater than 0.057908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1152 %
Double Excitation Contribution : 58.8848 %
||T1||/||T2|| : 0.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.611537 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.273924 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.547633 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.342640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.128242
Printed all double excitations greater than 0.153473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4100 %
Double Excitation Contribution : 32.5900 %
||T1||/||T2|| : 1.4382
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 | 52 | | 0.739738 |
| 1 3 | 3 1 | 54 | | -0.316361 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.152005 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.255483 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.359570 |
| 2 1 3 2 | 13 9 1 1 | 46 54 | 11248 | -0.158591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.164207
Printed all double excitations greater than 0.114175
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= 0.377113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222382 6.051326
2 0.379943 10.338765
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= 0.379943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222363 6.050804
2 0.379850 10.336255
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.690460668216076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8347 %
Double Excitation Contribution : 8.1653 %
||T1||/||T2|| : 3.3536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938575 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.060418 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074921 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.103567 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.141141 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.059591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0840 %
Double Excitation Contribution : 57.9160 %
||T1||/||T2|| : 0.8524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.617843 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.266478 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.541674 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.341942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.129744
Printed all double excitations greater than 0.152205
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223375 6.078336
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223369 6.078174
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 -112.846942265258178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1736 %
Double Excitation Contribution : 7.8264 %
||T1||/||T2|| : 3.4318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.940090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.059954 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074527 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.099583 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.137075 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.056186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.419877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1635070219 4.4492523951
2 0.3332383644 9.0678771672
3 0.3878188115 10.5530866847
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.906804021969748
@@ 3 2 -112.737072679512877
@@ 3 3 -112.682492232371558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9934 %
Double Excitation Contribution (+/-): 0.3519 % / 1.6547 %
||T1||/||T2|| : 6.9883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057762 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038830 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.038229 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033602 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4193 %
Double Excitation Contribution (+/-): 2.2543 % / 12.3264 %
||T1||/||T2|| : 2.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.868888 |
| 3 1 | 1 3 | 31 | | 0.220547 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.082734 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.199511 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.091644 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.134080 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.214281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.184845
Printed all double excitations greater than 0.076369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8687 %
Double Excitation Contribution (+/-): 9.4815 % / 51.6498 %
||T1||/||T2|| : 0.7974
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 | 52 | | -0.219344 |
| 1 3 | 3 1 | 54 | | 0.131832 |
| 3 1 | 1 2 | 16 | | -0.530592 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.441461 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.167761 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.266759 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.468608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.124690
Printed all double excitations greater than 0.156373
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= 0.387819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163789 4.456923
2 0.333954 9.087343
3 0.389010 10.585511
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= 0.389010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163780 4.456689
2 0.333930 9.086691
3 0.388972 10.584467
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 -112.681339027949804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0098 %
Double Excitation Contribution (+/-): 0.3489 % / 1.6413 %
||T1||/||T2|| : 7.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.955892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.057411 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038506 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037912 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033459 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.041298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7678 %
Double Excitation Contribution (+/-): 2.1632 % / 12.0690 %
||T1||/||T2|| : 2.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.871586 |
| 3 1 | 1 3 | 31 | | 0.216895 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.081620 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.196695 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.091250 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.131081 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.211976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.185222
Printed all double excitations greater than 0.075451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.8080 %
Double Excitation Contribution (+/-): 9.5467 % / 51.6454 %
||T1||/||T2|| : 0.7964
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 | 52 | | -0.226986 |
| 1 3 | 3 1 | 54 | | 0.135756 |
| 3 1 | 1 2 | 16 | | -0.525624 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.439510 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.169783 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.267734 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.469940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.124592
Printed all double excitations greater than 0.156451
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= 0.333930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164245 4.469342
2 0.335080 9.117989
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= 0.335080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164239 4.469171
2 0.335062 9.117506
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.735248864582005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0356 %
Double Excitation Contribution (+/-): 0.3443 % / 1.6201 %
||T1||/||T2|| : 7.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956163 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.056826 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.038020 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037400 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.033228 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.040854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3184 %
Double Excitation Contribution (+/-): 2.0216 % / 11.6600 %
||T1||/||T2|| : 2.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.875774 |
| 3 1 | 1 3 | 31 | | 0.211134 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.079856 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.192305 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | 0.090531 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.126283 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.208153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.185815
Printed all double excitations greater than 0.073977
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165552 4.504900
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165547 4.504754
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 -112.904764369796467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1080 %
Double Excitation Contribution (+/-): 0.3318 % / 1.5602 %
||T1||/||T2|| : 7.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.956893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.055264 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.036552 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036033 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (-) 10078 | -0.032500 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027510
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.564320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2046900694 5.5699001211
2 0.2075379936 5.6473960817
3 0.4698418142 12.7850461251
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.865620974558780
@@ 4 2 -112.862773050325018
@@ 4 3 -112.600469229676605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9497 %
Double Excitation Contribution : 14.0503 %
||T1||/||T2|| : 2.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.643714 |
| 3 2 | 1 1 | 19 | | 0.643714 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.155028 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.155028 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.155028 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.155028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.185418
Printed all double excitations greater than 0.074967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0173 %
Double Excitation Contribution : 16.9827 %
||T1||/||T2|| : 2.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.632896 |
| 3 2 | 1 1 | 19 | | 0.632896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.176319 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.162619 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.176319 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.162619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.182228
Printed all double excitations greater than 0.082420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1128 %
Double Excitation Contribution : 98.8872 %
||T1||/||T2|| : 0.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.038755 |
| 3 2 | 1 1 | 19 | | 0.038755 |
| 4 1 | 1 3 | 13 | | 0.084503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.933223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.021098
Printed all double excitations greater than 0.198884
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= 0.469842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205147 5.582340
2 0.208250 5.666783
3 0.474374 12.908364
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= 0.474374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205123 5.581686
2 0.208216 5.665845
3 0.474167 12.902739
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= 0.474167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205125 5.581734
2 0.208218 5.665901
3 0.474176 12.902996
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.596134640728366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6240 %
Double Excitation Contribution : 13.3760 %
||T1||/||T2|| : 2.5448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.646298 |
| 3 2 | 1 1 | 19 | | 0.646298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.150156 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.150156 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.150156 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.150156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.186144
Printed all double excitations greater than 0.073146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6780 %
Double Excitation Contribution : 16.3220 %
||T1||/||T2|| : 2.2642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.635473 |
| 3 2 | 1 1 | 19 | | 0.635473 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.172039 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.158367 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.172039 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.158367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.182951
Printed all double excitations greater than 0.080801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1220 %
Double Excitation Contribution : 98.8780 %
||T1||/||T2|| : 0.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.037579 |
| 3 2 | 1 1 | 19 | | 0.037579 |
| 4 1 | 1 3 | 13 | | 0.086051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.933100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.021185
Printed all double excitations greater than 0.198875
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= 0.208218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206302 5.613757
2 0.209895 5.711537
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= 0.209895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206291 5.613468
2 0.209885 5.711251
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 -112.860426417204465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9899 %
Double Excitation Contribution : 12.0101 %
||T1||/||T2|| : 2.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.651500 |
| 3 2 | 1 1 | 19 | | 0.651500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139907 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139907 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139907 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.187606
Printed all double excitations greater than 0.069311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0535 %
Double Excitation Contribution : 14.9465 %
||T1||/||T2|| : 2.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.640800 |
| 3 2 | 1 1 | 19 | | 0.640800 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.162853 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.149302 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.162853 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.149302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.184449
Printed all double excitations greater than 0.077321
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206314 5.614095
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.863996833459140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9997 %
Double Excitation Contribution : 12.0003 %
||T1||/||T2|| : 2.7080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.651534 |
| 3 2 | 1 1 | 19 | | 0.651534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139843 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.139843 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.139843 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.139843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.187616
Printed all double excitations greater than 0.069283
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.519980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1865719807 5.0768818485
2 0.1993003142 5.4232374216
3 0.4236920504 11.5292471714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.883739063252264
@@ 4 2 -112.871010729758154
@@ 4 3 -112.646618993464870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7498 %
Double Excitation Contribution (+/-): 0.2583 % / 2.9918 %
||T1||/||T2|| : 5.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.681935 |
| 3 2 | 1 1 | 19 | | 0.681935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074979 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.059548 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.074979 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.059548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196723
Printed all double excitations greater than 0.036056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7464 %
Double Excitation Contribution (+/-): 0.2707 % / 3.9829 %
||T1||/||T2|| : 4.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.679630 |
| 3 2 | 1 1 | 19 | | -0.679630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.088018 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.065499 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.088018 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.065499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195700
Printed all double excitations greater than 0.041249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1283 %
Double Excitation Contribution (+/-): 7.4471 % / 91.4247 %
||T1||/||T2|| : 0.1068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.073653 |
| 3 2 | 1 1 | 19 | | -0.073653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.205365 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.251332 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.885648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.021244
Printed all double excitations greater than 0.198869
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= 0.423692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186593 5.077465
2 0.199740 5.435208
3 0.428401 11.657376
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= 0.428401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186583 5.077171
2 0.199713 5.434462
3 0.428181 11.651399
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= 0.428181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186581 5.077124
2 0.199711 5.434422
3 0.428191 11.651679
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.642119712695887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9238 %
Double Excitation Contribution (+/-): 0.2574 % / 2.8188 %
||T1||/||T2|| : 5.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682601 |
| 3 2 | 1 1 | 19 | | 0.682601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.072117 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056849 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072117 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.056849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9433 %
Double Excitation Contribution (+/-): 0.2684 % / 3.7883 %
||T1||/||T2|| : 4.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.680390 |
| 3 2 | 1 1 | 19 | | -0.680390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.085321 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.062901 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.085321 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.062901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0942 %
Double Excitation Contribution (+/-): 7.4817 % / 91.4241 %
||T1||/||T2|| : 0.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.072516 |
| 3 2 | 1 1 | 19 | | -0.072516 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.206835 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.251926 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.885488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.020921
Printed all double excitations greater than 0.198903
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= 0.199711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186781 5.082574
2 0.200670 5.460498
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= 0.200670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186786 5.082719
2 0.200674 5.460625
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.869636779469317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2243 %
Double Excitation Contribution (+/-): 0.2547 % / 2.5210 %
||T1||/||T2|| : 5.9183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.683741 |
| 3 2 | 1 1 | 19 | | 0.683741 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066949 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051994 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066949 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2927 %
Double Excitation Contribution (+/-): 0.2634 % / 3.4439 %
||T1||/||T2|| : 5.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.681726 |
| 3 2 | 1 1 | 19 | | -0.681726 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.080322 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.058198 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.080322 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.058198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196258
Printed all double excitations greater than 0.038509
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186795 5.082961
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 -112.883515643320692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2368 %
Double Excitation Contribution (+/-): 0.2545 % / 2.5087 %
||T1||/||T2|| : 5.9321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.683787 |
| 3 2 | 1 1 | 19 | | 0.683787 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066738 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051784 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.066738 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033246
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6336592789
Total MP2 energy: -113.0438550007
Total CC2 energy: -113.0785228706
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2379982 | 6.47626 | 52234.577 | 93.74 |
| ^1A1 | 2 | 0.3013122 | 8.19912 | 66130.392 | 89.27 |
| ^1A1 | 3 | 0.5045455 | 13.72938 | 110734.933 | 93.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1766321 | 4.80640 | 38766.263 | 98.32 |
| ^3A1 | 2 | 0.2038158 | 5.54611 | 44732.387 | 98.02 |
| ^3A1 | 3 | 0.4235442 | 11.52522 | 92957.209 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2330600 | 6.34188 | 51150.747 | 93.93 |
| ^1B1 | 2 | 0.4441415 | 12.08570 | 97477.786 | 88.51 |
| ^1B1 | 3 | 0.4874425 | 13.26398 | 106981.256 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1790148 | 4.87124 | 39289.217 | 98.71 |
| ^3B1 | 2 | 0.3601160 | 9.79926 | 79036.332 | 97.14 |
| ^3B1 | 3 | 0.4524817 | 12.31265 | 99308.261 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2330600 | 6.34188 | 51150.747 | 93.93 |
| ^1B2 | 2 | 0.4441415 | 12.08570 | 97477.786 | 88.51 |
| ^1B2 | 3 | 0.4874425 | 13.26398 | 106981.256 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1790148 | 4.87124 | 39289.217 | 98.71 |
| ^3B2 | 2 | 0.3601160 | 9.79926 | 79036.332 | 97.14 |
| ^3B2 | 3 | 0.4524817 | 12.31265 | 99308.261 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2268068 | 6.17173 | 49778.346 | 92.55 |
| ^1A2 | 2 | 0.2379991 | 6.47629 | 52234.771 | 91.21 |
| ^1A2 | 3 | 0.6246576 | 16.99780 | 137096.504 | 89.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2038146 | 5.54608 | 44732.131 | 98.02 |
| ^3A2 | 2 | 0.2249445 | 6.12105 | 49369.618 | 97.57 |
| ^3A2 | 3 | 0.6254953 | 17.02059 | 137280.344 | 96.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8405246256
2 ^1A1 -112.7772106296
3 ^1A1 -112.5739773867
1 ^3A1 -112.9018907777
2 ^3A1 -112.8747071157
3 ^3A1 -112.6549786574
1 ^1B1 -112.8454629169
2 ^1B1 -112.6343813921
3 ^1B1 -112.5910803994
1 ^3B1 -112.8995080239
2 ^3B1 -112.7184068416
3 ^3B1 -112.6260411353
1 ^1B2 -112.8454629169
2 ^1B2 -112.6343813921
3 ^1B2 -112.5910803994
1 ^3B2 -112.8995080239
2 ^3B2 -112.7184068416
3 ^3B2 -112.6260411353
1 ^1A2 -112.8517160344
2 ^1A2 -112.8405237410
3 ^1A2 -112.4538652295
1 ^3A2 -112.8747082830
2 ^3A2 -112.8535783395
3 ^3A2 -112.4530275962
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0785228706
Total CCSD energy: -113.0302851971
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1996514 | 5.43279 | 43818.421 | 92.34 |
| ^1A1 | 2 | 0.3280823 | 8.92757 | 72005.744 | 91.70 |
| ^1A1 | 3 | 0.5206739 | 14.16826 | 114274.715 | 90.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1444278 | 3.93008 | 31698.229 | 98.56 |
| ^3A1 | 2 | 0.1730031 | 4.70765 | 37969.795 | 98.16 |
| ^3A1 | 3 | 0.4165193 | 11.33407 | 91415.413 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2212681 | 6.02101 | 48562.742 | 94.25 |
| ^1B1 | 2 | 0.4186618 | 11.39237 | 91885.640 | 70.33 |
| ^1B1 | 3 | 0.4621353 | 12.57534 | 101426.980 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1634673 | 4.44817 | 35876.932 | 98.70 |
| ^3B1 | 2 | 0.3498417 | 9.51968 | 76781.378 | 96.19 |
| ^3B1 | 3 | 0.4198768 | 11.42543 | 92152.301 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2212681 | 6.02101 | 48562.742 | 94.25 |
| ^1B2 | 2 | 0.4186618 | 11.39237 | 91885.640 | 70.33 |
| ^1B2 | 3 | 0.4621353 | 12.57534 | 101426.980 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1634673 | 4.44817 | 35876.932 | 98.70 |
| ^3B2 | 2 | 0.3498417 | 9.51968 | 76781.378 | 96.19 |
| ^3B2 | 3 | 0.4198768 | 11.42543 | 92152.301 | 97.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1960938 | 5.33598 | 43037.615 | 91.97 |
| ^1A2 | 2 | 0.1996516 | 5.43280 | 43818.451 | 89.10 |
| ^1A2 | 3 | 0.5643198 | 15.35592 | 123853.871 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1730041 | 4.70768 | 37970.004 | 98.16 |
| ^3A2 | 2 | 0.1895623 | 5.15825 | 41604.122 | 97.41 |
| ^3A2 | 3 | 0.5199802 | 14.14938 | 114122.467 | 0.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8306337808
2 ^1A1 -112.7022028844
3 ^1A1 -112.5096112778
1 ^3A1 -112.8858574383
2 ^3A1 -112.8572820815
3 ^3A1 -112.6137659241
1 ^1B1 -112.8090170635
2 ^1B1 -112.6116234105
3 ^1B1 -112.5681498686
1 ^3B1 -112.8668178662
2 ^3B1 -112.6804434930
3 ^3B1 -112.6104084166
1 ^1B2 -112.8090170635
2 ^1B2 -112.6116234105
3 ^1B2 -112.5681498686
1 ^3B2 -112.8668178662
2 ^3B2 -112.6804434930
3 ^3B2 -112.6104084166
1 ^1A2 -112.8341913947
2 ^1A2 -112.8306336406
3 ^1A2 -112.4659654329
1 ^3A2 -112.8572811264
2 ^3A2 -112.8407228680
3 ^3A2 -112.5103049721
Total SCF energy: -112.6336592789
Total RSTAR energy: -113.0302851971
Total CC3 energy: -113.0703110439
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2098901 | 5.71140 | 46065.557 | 89.65 |
| ^1A1 | 2 | 0.3254947 | 8.85716 | 71437.831 | 83.55 |
| ^1A1 | 3 | 0.4913994 | 13.37166 | 107849.709 | 55.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1605630 | 4.36914 | 35239.510 | 97.91 |
| ^3A1 | 2 | 0.1867981 | 5.08304 | 40997.452 | 97.24 |
| ^3A1 | 3 | 0.4077381 | 11.09512 | 89488.162 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2233688 | 6.07817 | 49023.780 | 92.17 |
| ^1B1 | 2 | 0.3798504 | 10.33625 | 83367.520 | 42.08 |
| ^1B1 | 3 | 0.4597389 | 12.51013 | 100901.030 | 67.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1655467 | 4.50475 | 36333.295 | 98.11 |
| ^3B1 | 2 | 0.3350622 | 9.11751 | 73537.648 | 86.32 |
| ^3B1 | 3 | 0.3889720 | 10.58447 | 85369.489 | 38.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2233688 | 6.07817 | 49023.780 | 92.17 |
| ^1B2 | 2 | 0.3798504 | 10.33625 | 83367.520 | 42.08 |
| ^1B2 | 3 | 0.4597389 | 12.51013 | 100901.030 | 67.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1655467 | 4.50475 | 36333.295 | 98.11 |
| ^3B2 | 2 | 0.3350622 | 9.11751 | 73537.648 | 86.32 |
| ^3B2 | 3 | 0.3889720 | 10.58447 | 85369.489 | 38.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2063142 | 5.61410 | 45280.735 | 88.00 |
| ^1A2 | 2 | 0.2098846 | 5.71125 | 46064.351 | 85.05 |
| ^1A2 | 3 | 0.4741764 | 12.90300 | 104069.690 | 1.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1867954 | 5.08296 | 40996.851 | 97.24 |
| ^3A2 | 2 | 0.2006743 | 5.46062 | 44042.910 | 96.29 |
| ^3A2 | 3 | 0.4281913 | 11.65168 | 93977.134 | 1.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8604209219
2 ^1A1 -112.7448163333
3 ^1A1 -112.5789116072
1 ^3A1 -112.9097480204
2 ^3A1 -112.8835129044
3 ^3A1 -112.6625729721
1 ^1B1 -112.8469422653
2 ^1B1 -112.6904606682
3 ^1B1 -112.6105721178
1 ^3B1 -112.9047643698
2 ^3B1 -112.7352488646
3 ^3B1 -112.6813390279
1 ^1B2 -112.8469422653
2 ^1B2 -112.6904606682
3 ^1B2 -112.6105721178
1 ^3B2 -112.9047643698
2 ^3B2 -112.7352488646
3 ^3B2 -112.6813390279
1 ^1A2 -112.8639968335
2 ^1A2 -112.8604264172
3 ^1A2 -112.5961346407
1 ^3A2 -112.8835156433
2 ^3A2 -112.8696367795
3 ^3A2 -112.6421197127
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17518.318 1812.517
Date and time (Linux) : Wed Oct 9 15:52:38 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 51 minutes 59 seconds
Total wall time used in DALTON: 30 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 15:52:38 2019
Host name : nazare072.cluster
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