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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 15:12:20 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.72870377 Isotope 1
6 : 0.00000000 0.00000000 -0.97129623 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.548609 0.000000 1.000000 0.000000
IC 5.548609 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 91082.11 MHz ( 3.038172 cm-1)
@ Nuclear repulsion energy : 28.235294117647 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 0.00185273 0.00470917 0.01570809
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 0.59 seconds
Total CPU time used in HERMIT: 0.63 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
-0.079872
Huckel EWMO eigenvalues for symmetry : 2
-0.769999 -0.253101
Huckel EWMO eigenvalues for symmetry : 3
-0.769999 -0.253101
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:12:21 2019
Host name : nazare063.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 -112.072711852 3.50D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.995702
@ MULPOP C 0.20; O -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.562716072 9.65D-01 -4.90D-01 5 1 1 0
Virial theorem: -V/T = 1.971032
@ MULPOP C -0.11; O 0.11;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.592316411 2.03D-01 -2.96D-02 5 1 1 0
Virial theorem: -V/T = 1.982774
@ MULPOP C -0.24; O 0.24;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.594899935 8.86D-02 -2.58D-03 5 1 1 0
Virial theorem: -V/T = 1.981459
@ MULPOP C -0.22; O 0.22;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.595277594 1.71D-02 -3.78D-04 5 1 1 0
Virial theorem: -V/T = 1.982145
@ MULPOP C -0.25; O 0.25;
-----------------------------------------------------------------------------
@ 6 -112.595299657 2.03D-03 -2.21D-05 5 1 1 0
Virial theorem: -V/T = 1.982072
@ MULPOP C -0.25; O 0.25;
-----------------------------------------------------------------------------
@ 7 -112.595300102 2.24D-04 -4.45D-07 5 1 1 0
Virial theorem: -V/T = 1.982084
@ MULPOP C -0.26; O 0.26;
-----------------------------------------------------------------------------
@ 8 -112.595300107 3.56D-05 -5.63D-09 5 1 1 0
Virial theorem: -V/T = 1.982084
@ MULPOP C -0.26; O 0.26;
-----------------------------------------------------------------------------
@ 9 -112.595300108 5.02D-06 -1.51D-10 5 1 1 0
Virial theorem: -V/T = 1.982084
@ MULPOP C -0.26; O 0.26;
-----------------------------------------------------------------------------
@ 10 -112.595300108 8.50D-07 -2.05D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.595300107557 8.50D-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 -20.64576249 -11.26181639 -1.68073399 -0.82187525 -0.51894538
0.26576569 0.34727693 0.65734702 0.82325201 0.97925395
1.13558907 1.26692688 1.83601069 1.93032875 2.40420788
2.79862659 3.13028208 3.24061598 3.34069397 3.58543408
3.87533486 5.78376666 6.04860154 6.35799233 6.76863033
2 B1 -0.76144919 0.21602093 0.44867824 0.78182567 1.15991341
1.81486346 2.31490873 2.93337066 3.33109628 3.54826751
3.90649109 4.58802037 5.56872468 6.90802800 7.58095343
7.97933588
3 B2 -0.76144919 0.21602093 0.44867824 0.78182567 1.15991341
1.81486346 2.31490873 2.93337066 3.33109628 3.54826751
3.90649109 4.58802037 5.56872468 6.90802800 7.58095343
7.97933588
4 A2 0.82325201 1.83601069 3.24061598 3.34069397 6.35799233
6.76863033
E(LUMO) : 0.21602093 au (symmetry 3)
- E(HOMO) : -0.51894538 au (symmetry 1)
------------------------------------------
gap : 0.73496631 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.372 0.075
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.595300107557
@ Nuclear repulsion: 28.235294117647
@ Electronic energy: -140.830594225204
@ Final gradient norm: 0.000000849920
Date and time (Linux) : Wed Oct 9 15:12:21 2019
Host name : nazare063.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 0.0003 0.9977 -0.0527 -0.0181 0.0110 0.1247 -0.0028
2 C :s 0.0007 0.0025 0.4794 0.3923 0.6540 0.2977 0.3142
3 C :s 0.0004 0.0071 -0.0132 -0.0059 -0.0154 -0.3247 0.7387
4 C :s 0.0013 -0.0049 -0.1473 -0.1688 0.2704 3.6364 -2.4777
5 C :pz 0.0011 0.0191 0.5138 0.3614 -0.7291 0.1280 -0.2926
6 C :pz -0.0017 -0.0132 -0.1399 -0.1040 0.1172 0.3366 -0.4034
7 C :pz 0.0002 -0.0062 -0.1635 -0.1426 0.1281 1.6964 1.4977
8 C :dxx 0.0000 -0.0008 -0.0104 -0.0070 0.0071 -0.0429 0.1033
9 C :dyy 0.0000 -0.0008 -0.0104 -0.0070 0.0071 -0.0429 0.1033
10 C :dzz -0.0004 0.0021 0.0242 0.0148 -0.0126 -0.0356 0.0632
11 C :dxx 0.0000 0.0008 -0.0133 -0.0049 0.0030 -0.3004 0.6068
12 C :dyy 0.0000 0.0008 -0.0133 -0.0049 0.0030 -0.3004 0.6068
13 C :dzz -0.0005 0.0011 0.0098 0.0017 -0.0115 -0.1459 0.6979
14 C :fxxz 0.0003 0.0005 0.0008 0.0004 -0.0022 -0.0112 0.0259
15 C :fyyz 0.0003 0.0005 0.0008 0.0004 -0.0022 -0.0112 0.0259
16 C :fzzz -0.0001 0.0011 0.0073 0.0048 -0.0049 0.0070 0.0322
17 O :s 0.9954 -0.0053 -0.0430 -0.0223 0.0097 -0.0267 0.0317
18 O :s -0.0125 -0.0068 0.7285 -0.5032 -0.1297 -0.3502 0.0068
19 O :s 0.0076 0.0006 -0.0157 -0.0093 0.0036 0.2197 0.0729
20 O :s -0.0033 0.0032 -0.1597 -0.1155 -0.0497 -3.5492 -1.4891
21 O :pz -0.0065 -0.0061 -0.3838 -0.8821 0.2244 -0.0976 0.1208
22 O :pz 0.0049 0.0066 0.1326 0.1091 -0.0507 0.0605 -0.2056
23 O :pz 0.0028 0.0019 0.1273 0.1109 -0.0277 0.4234 0.1539
24 O :dxx 0.0008 0.0002 -0.0016 -0.0038 0.0015 0.0230 0.0068
25 O :dyy 0.0008 0.0002 -0.0016 -0.0038 0.0015 0.0230 0.0068
26 O :dzz 0.0016 0.0012 0.0117 0.0086 -0.0051 0.0194 -0.0013
27 O :dxx 0.0026 0.0002 -0.0112 -0.0145 0.0081 0.1931 0.0506
28 O :dyy 0.0026 0.0002 -0.0112 -0.0145 0.0081 0.1931 0.0506
29 O :dzz 0.0022 -0.0011 -0.0041 -0.0062 0.0025 0.1559 0.1147
Orbital 8 9 10 11 12 13 14
1 C :s 0.3258 -0.0000 0.1578 0.3179 -0.3463 -0.0000 0.1197
2 C :s 1.3558 -0.0000 0.6500 1.2672 -2.1903 0.0000 0.0523
3 C :s 0.6884 0.0000 -0.6255 0.8988 2.0396 0.0000 1.5661
4 C :s -1.5358 -0.0000 2.7009 1.4956 -2.1730 0.0000 0.0003
5 C :pz 0.1411 -0.0000 0.0292 0.3313 0.4048 -0.0000 -1.6475
6 C :pz 0.4949 0.0000 -0.7819 0.6816 1.1118 0.0000 3.0115
7 C :pz -0.4051 0.0000 1.6881 1.3909 0.6287 0.0000 0.4523
8 C :dxx 0.0407 -0.0142 -0.0728 0.0485 0.2424 0.0224 0.0284
9 C :dyy 0.0407 0.0142 -0.0728 0.0485 0.2424 -0.0224 0.0284
10 C :dzz 0.0457 -0.0000 -0.0413 0.1793 0.2593 0.0000 0.3507
11 C :dxx 0.4395 0.4928 -0.7206 0.8089 1.4407 -0.2854 0.8292
12 C :dyy 0.4395 -0.4928 -0.7206 0.8089 1.4407 0.2854 0.8292
13 C :dzz 0.3901 -0.0000 0.4270 0.2286 2.0821 0.0000 -0.0106
14 C :fxxz -0.0176 0.0176 0.0471 -0.0782 -0.0129 0.0285 -0.2370
15 C :fyyz -0.0176 -0.0176 0.0471 -0.0782 -0.0129 -0.0285 -0.2370
16 C :fzzz -0.0550 -0.0000 0.1310 -0.0368 0.0079 -0.0000 -0.2567
17 O :s 0.0707 -0.0000 -0.0651 0.2412 -0.0724 -0.0000 0.1818
18 O :s 0.0720 -0.0000 0.1414 1.0812 -0.2083 -0.0000 0.9411
19 O :s -0.1633 -0.0000 0.2191 1.3533 -0.1166 0.0000 0.7664
20 O :s -0.6218 0.0000 -3.6469 -11.2887 -3.4049 -0.0000 -5.6473
21 O :pz -0.1819 -0.0000 -0.1920 0.3862 -0.1195 0.0000 -0.1913
22 O :pz -0.8391 0.0000 0.2016 -0.3702 0.2493 0.0000 -0.6345
23 O :pz 2.4298 -0.0000 -0.4564 2.4726 1.2475 0.0000 2.6115
24 O :dxx -0.0295 0.0090 0.0268 0.1088 -0.0005 -0.0054 0.0741
25 O :dyy -0.0295 -0.0090 0.0268 0.1088 -0.0005 0.0054 0.0741
26 O :dzz -0.0088 0.0000 0.0296 0.0926 -0.0240 -0.0000 0.0018
27 O :dxx -0.1259 0.0280 0.1947 1.0420 -0.0846 0.5378 0.8029
28 O :dyy -0.1259 -0.0280 0.1947 1.0420 -0.0846 -0.5378 0.8029
29 O :dzz -0.2257 -0.0000 0.3187 1.0809 -0.1333 0.0000 -0.2075
30 O :fxxz 0.0487 0.0023 0.0122 0.0205 -0.0163 -0.0036 0.0155
31 O :fyyz 0.0487 -0.0023 0.0122 0.0205 -0.0163 0.0036 0.0155
32 O :fzzz 0.0718 -0.0000 -0.0216 0.0565 -0.0088 0.0000 0.1224
Orbital 15
1 C :s 0.6330
2 C :s 2.7064
3 C :s 2.1768
4 C :s -1.0124
5 C :pz -0.4962
6 C :pz 4.8007
7 C :pz 0.7583
8 C :dxx 0.2534
9 C :dyy 0.2534
10 C :dzz 0.0852
11 C :dxx 0.6555
12 C :dyy 0.6555
13 C :dzz 1.6557
14 C :fxxz -0.0533
15 C :fyyz -0.0533
16 C :fzzz -0.1923
17 O :s -0.0422
18 O :s -0.1216
19 O :s -0.3993
20 O :s -5.7518
21 O :pz 1.4599
22 O :pz -0.7727
23 O :pz 2.2084
24 O :dxx -0.0335
25 O :dyy -0.0335
26 O :dzz -0.0479
27 O :dxx -0.2128
28 O :dyy -0.2128
29 O :dzz -0.8807
30 O :fxxz 0.0759
31 O :fyyz 0.0759
32 O :fzzz 0.1547
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5540 -0.4999 0.3069 0.3016 0.3273 -3.9517 -2.1422
2 C :px -0.0821 0.3253 1.7194 -0.3554 0.4668 7.2520 1.3198
3 C :px -0.1360 -1.0764 -0.9225 -1.4103 0.3827 0.7401 -0.0843
4 C :dxz 0.0414 0.0231 0.0434 -0.0856 0.0534 0.1608 -0.0038
5 C :dxz 0.0387 -0.0638 0.0408 -0.8234 1.7580 0.8594 -1.3127
6 C :fxxx -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573
7 C :fxyy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573
8 C :fxzz 0.0101 -0.0352 -0.0892 -0.0997 0.1271 -0.2947 -0.3955
9 O :px 0.8108 0.4936 -0.1543 -0.3943 -0.0444 -0.0267 0.4366
10 O :px -0.0343 -0.1041 0.0667 -0.6951 -1.5033 -0.5956 0.0335
11 O :px -0.0747 0.5535 -0.5706 2.5058 -0.8470 -0.9544 1.4364
12 O :dxz -0.0190 0.0064 -0.0231 0.0219 -0.0221 0.0178 -0.0074
13 O :dxz -0.0280 -0.0234 0.0297 -0.3098 0.2470 0.7830 -1.6640
14 O :fxxx 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383
15 O :fxyy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383
16 O :fxzz 0.0070 0.0111 -0.0217 0.0864 0.0527 -0.0975 0.0735
Orbital 8 9 10 11
1 C :px 0.0000 0.1190 0.0067 -0.9856
2 C :px -0.0000 -0.2072 -1.7803 6.6724
3 C :px -0.0000 0.2483 -0.1139 -0.4427
4 C :dxz -0.0000 -0.5622 -0.3955 0.0407
5 C :dxz -0.0000 1.1373 -0.0877 0.4284
6 C :fxxx -0.2018 -0.0194 0.3809 -0.9077
7 C :fxyy 0.6054 -0.0194 0.3809 -0.9077
8 C :fxzz 0.0000 0.7963 -0.2224 -0.7818
9 O :px 0.0000 1.1149 3.2495 1.9084
10 O :px -0.0000 -2.5489 -4.5011 -3.1509
11 O :px 0.0000 -0.6918 -0.1709 -0.5701
12 O :dxz -0.0000 0.0665 0.0218 0.0050
13 O :dxz -0.0000 0.1964 -0.2190 0.2134
14 O :fxxx -0.0107 0.1238 0.3318 0.1962
15 O :fxyy 0.0320 0.1238 0.3318 0.1962
16 O :fxzz 0.0000 0.0237 0.4632 0.1790
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5540 -0.4999 0.3069 0.3016 0.3273 -3.9517 -2.1422
2 C :py -0.0821 0.3253 1.7194 -0.3554 0.4668 7.2520 1.3198
3 C :py -0.1360 -1.0764 -0.9225 -1.4103 0.3827 0.7401 -0.0843
4 C :dyz 0.0414 0.0231 0.0434 -0.0856 0.0534 0.1608 -0.0038
5 C :dyz 0.0387 -0.0638 0.0408 -0.8234 1.7580 0.8594 -1.3127
6 C :fxxy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573
7 C :fyyy -0.0003 -0.0300 -0.1115 0.0159 -0.0063 -0.4778 -0.1573
8 C :fyzz 0.0101 -0.0352 -0.0892 -0.0997 0.1271 -0.2947 -0.3955
9 O :py 0.8108 0.4936 -0.1543 -0.3943 -0.0444 -0.0267 0.4366
10 O :py -0.0343 -0.1041 0.0667 -0.6951 -1.5033 -0.5956 0.0335
11 O :py -0.0747 0.5535 -0.5706 2.5058 -0.8470 -0.9544 1.4364
12 O :dyz -0.0190 0.0064 -0.0231 0.0219 -0.0221 0.0178 -0.0074
13 O :dyz -0.0280 -0.0234 0.0297 -0.3098 0.2470 0.7830 -1.6640
14 O :fxxy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383
15 O :fyyy 0.0011 0.0102 -0.0085 0.0566 0.0797 0.0243 0.0383
16 O :fyzz 0.0070 0.0111 -0.0217 0.0864 0.0527 -0.0975 0.0735
Orbital 8 9 10 11
1 C :py -0.0000 0.1190 0.0067 -0.9856
2 C :py 0.0000 -0.2072 -1.7803 6.6724
3 C :py 0.0000 0.2483 -0.1139 -0.4427
4 C :dyz 0.0000 -0.5622 -0.3955 0.0407
5 C :dyz 0.0000 1.1373 -0.0877 0.4284
6 C :fxxy 0.6054 -0.0194 0.3809 -0.9077
7 C :fyyy -0.2018 -0.0194 0.3809 -0.9077
8 C :fyzz 0.0000 0.7963 -0.2224 -0.7818
9 O :py -0.0000 1.1149 3.2495 1.9084
10 O :py -0.0000 -2.5489 -4.5011 -3.1509
11 O :py -0.0000 -0.6918 -0.1709 -0.5701
12 O :dyz 0.0000 0.0665 0.0218 0.0050
13 O :dyz 0.0000 0.1964 -0.2190 0.2134
14 O :fxxy 0.0320 0.1238 0.3318 0.1962
15 O :fyyy -0.0107 0.1238 0.3318 0.1962
16 O :fyzz -0.0000 0.0237 0.4632 0.1790
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0283 0.0449 -1.1410 -0.0853 0.4611 0.1556
2 C :dxy 0.9856 -0.5709 0.5740 -0.2836 0.0496 0.2412
3 C :fxyz 0.0351 0.0570 0.0993 -1.1973 0.6042 0.3148
4 O :dxy 0.0180 -0.0109 -0.0339 -0.0308 -0.4639 1.0855
5 O :dxy 0.0561 1.0755 0.0484 0.8083 -0.2056 -0.8545
6 O :fxyz 0.0045 -0.0073 0.1021 -0.0105 1.0862 0.5297
Total CPU time used in SIRIUS : 0.42 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 15:12:21 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6458
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2618
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 : -112.9190129535594593
Iter. 1: Coupled cluster CC2 energy : -112.9189183666947827
Iter. 2: Coupled cluster CC2 energy : -112.9214536449779871
Iter. 3: Coupled cluster CC2 energy : -112.9218583714405213
Iter. 4: Coupled cluster CC2 energy : -112.9217830725544616
Iter. 5: Coupled cluster CC2 energy : -112.9217813853133521
Iter. 6: Coupled cluster CC2 energy : -112.9217831760652473
Iter. 7: Coupled cluster CC2 energy : -112.9217831382394337
Iter. 8: Coupled cluster CC2 energy : -112.9217830900072386
Iter. 9: Coupled cluster CC2 energy : -112.9217830915262510
CC2 energy converged to within 0.10D-07 is -112.921783091526
Final 2-norm of the CC vector function: 4.05717361D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total MP2 energy: -112.9190129536
Total CC2 energy: -112.9217830915
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5018192519 13.6551964668
2 0.5819987663 15.8369920384
3 0.5931944152 16.1416411445
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.419963839647735
@@ 1 2 -112.339784325267146
@@ 1 3 -112.328588676277164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5197 %
Double Excitation Contribution : 3.4803 %
||T1||/||T2|| : 5.2662
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 | | 0.968456 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063002 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.069745 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.040341 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.065750 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.040341 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.065750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6586 %
Double Excitation Contribution : 2.3414 %
||T1||/||T2|| : 6.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.960369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.081686 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.040477 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.040477 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.031615 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.031615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3838 %
Double Excitation Contribution : 2.6162 %
||T1||/||T2|| : 6.1011
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 | | -0.650984 |
| 2 2 | 2 1 | 83 | | 0.228365 |
| 3 3 | 1 1 | 97 | | 0.650986 |
| 3 3 | 2 1 | 98 | | -0.228366 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.042599 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.042601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032350
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4709337341 12.8147587758
2 0.5104207495 13.8892551239
3 0.5280246267 14.3682809889
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.450849357436425
@@ 1 2 -112.411362342007578
@@ 1 3 -112.393758464847480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1426 %
Double Excitation Contribution (+/-): 0.2290 % / 0.6284 %
||T1||/||T2|| : 10.7531
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 | | 0.941342 |
| 1 1 | 2 3 | 56 | | -0.282229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027477 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.020608 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | 0.019633 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.029565 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | 0.019633 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.029565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4357 %
Double Excitation Contribution (+/-): 0.1734 % / 0.3910 %
||T1||/||T2|| : 13.2739
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 | | 0.241091 |
| 1 1 | 2 3 | 56 | | 0.748306 |
| 2 2 | 1 1 | 82 | | -0.369756 |
| 3 3 | 1 1 | 97 | | -0.369740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024475 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.015584 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.018309 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.018309 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.015372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3311 %
Double Excitation Contribution (+/-): 0.2285 % / 0.4404 %
||T1||/||T2|| : 12.1859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.571378 |
| 2 2 | 1 1 | 82 | | 0.513202 |
| 2 2 | 2 1 | 83 | | -0.199899 |
| 3 3 | 1 1 | 97 | | 0.513184 |
| 3 3 | 2 1 | 98 | | -0.199881 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.018100 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.022324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016357
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4099749234 11.1559851574
2 0.6026720862 16.3995416903
3 0.6223859912 16.9359843328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.511808168114626
@@ 2 2 -112.319111005322355
@@ 2 3 -112.299397100348727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6811 %
Double Excitation Contribution : 3.3189 %
||T1||/||T2|| : 5.3972
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 | | 0.945407 |
| 2 1 | 2 3 | 32 | | -0.197272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052795 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053667 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.044147 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.050760 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.042582 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.036503 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.040906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7857 %
Double Excitation Contribution : 3.2143 %
||T1||/||T2|| : 5.4873
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 | | 0.380368 |
| 2 1 | 1 3 | 31 | | 0.236273 |
| 2 1 | 2 3 | 32 | | 0.850678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.049595 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072184 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.038013 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4579 %
Double Excitation Contribution : 4.5421 %
||T1||/||T2|| : 4.5843
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 | | 0.836366 |
| 2 1 | 2 2 | 17 | | -0.203238 |
| 2 1 | 2 3 | 32 | | -0.435294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089247 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.042956 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042625
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170149314 8.6264150990
2 0.5725641278 15.5802624661
3 0.5779873194 15.7278350172
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.604768160112343
@@ 2 2 -112.349218963739375
@@ 2 3 -112.343795772107072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.1350 % / 0.4285 %
||T1||/||T2|| : 13.2834
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 | | 0.914652 |
| 2 1 | 2 3 | 32 | | -0.361333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016254 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.019773 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.017015 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.017227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6566 %
Double Excitation Contribution (+/-): 0.4068 % / 0.9367 %
||T1||/||T2|| : 8.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.849158 |
| 2 1 | 2 2 | 17 | | -0.312937 |
| 2 1 | 2 3 | 32 | | -0.341088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030733 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.029201 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.036336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1955 % / 0.6251 %
||T1||/||T2|| : 10.9938
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 | | 0.336336 |
| 2 1 | 1 3 | 31 | | 0.346673 |
| 2 1 | 2 3 | 32 | | 0.843775 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.023721 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.020565 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018117
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4099749234 11.1559851574
2 0.6026720862 16.3995416903
3 0.6223859912 16.9359843328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.511808168114626
@@ 3 2 -112.319111005322341
@@ 3 3 -112.299397100348727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6811 %
Double Excitation Contribution : 3.3189 %
||T1||/||T2|| : 5.3972
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 | | 0.945407 |
| 3 1 | 2 3 | 32 | | -0.197272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052795 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.053667 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.044147 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.036503 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.040906 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.050760 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.042582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7857 %
Double Excitation Contribution : 3.2143 %
||T1||/||T2|| : 5.4873
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 | | 0.380368 |
| 3 1 | 1 3 | 31 | | 0.236273 |
| 3 1 | 2 3 | 32 | | 0.850678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.049595 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072184 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.038013 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4579 %
Double Excitation Contribution : 4.5421 %
||T1||/||T2|| : 4.5843
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 | | 0.836366 |
| 3 1 | 2 2 | 17 | | -0.203238 |
| 3 1 | 2 3 | 32 | | -0.435294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074340 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089247 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.042956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042625
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170149314 8.6264150990
2 0.5725641278 15.5802624661
3 0.5779873194 15.7278350172
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.604768160112343
@@ 3 2 -112.349218963739375
@@ 3 3 -112.343795772107057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.1350 % / 0.4285 %
||T1||/||T2|| : 13.2834
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 | | 0.914652 |
| 3 1 | 2 3 | 32 | | -0.361333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016254 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.019773 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.017015 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.017227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6566 %
Double Excitation Contribution (+/-): 0.4068 % / 0.9367 %
||T1||/||T2|| : 8.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.849158 |
| 3 1 | 2 2 | 17 | | -0.312937 |
| 3 1 | 2 3 | 32 | | -0.341088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.036336 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030733 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1955 % / 0.6251 %
||T1||/||T2|| : 10.9938
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 | | 0.336336 |
| 3 1 | 1 3 | 31 | | 0.346673 |
| 3 1 | 2 3 | 32 | | 0.843775 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.023721 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.020565 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5837877470 15.8856726797
2 0.5931947782 16.1416510201
3 0.8234861572 22.4081982144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.337995344563353
@@ 4 2 -112.328588313358779
@@ 4 3 -112.098296934352547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2988 %
Double Excitation Contribution : 2.7012 %
||T1||/||T2|| : 6.0017
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 | | 0.644749 |
| 2 3 | 2 1 | 35 | | -0.238746 |
| 3 2 | 1 1 | 19 | | -0.644721 |
| 3 2 | 2 1 | 20 | | 0.238737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.037640 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.037639 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.037639 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.037640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8671 %
Double Excitation Contribution : 3.1329 %
||T1||/||T2|| : 5.5605
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 | | 0.649259 |
| 2 3 | 2 1 | 35 | | -0.227761 |
| 3 2 | 1 1 | 19 | | 0.649253 |
| 3 2 | 2 1 | 20 | | -0.227759 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044798 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.040181 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.044798 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.040181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1065 %
Double Excitation Contribution : 3.8935 %
||T1||/||T2|| : 4.9683
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 | | 0.223843 |
| 2 3 | 2 1 | 35 | | 0.653220 |
| 3 2 | 1 1 | 19 | | 0.223854 |
| 3 2 | 2 1 | 20 | | 0.653258 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.043520 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.047074 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.047071 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.043522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039464
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5541986531 15.0805124782
2 0.5831277429 15.8677130545
3 0.8137367790 22.1429041388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.367584438424188
@@ 4 2 -112.338655348664176
@@ 4 3 -112.108046312538377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2423 %
Double Excitation Contribution (+/-): 0.1900 % / 0.5678 %
||T1||/||T2|| : 11.4445
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 | | 0.639666 |
| 2 3 | 2 1 | 35 | | -0.255913 |
| 3 2 | 1 1 | 19 | | 0.639597 |
| 3 2 | 2 1 | 20 | | -0.255874 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.004191 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1249 | 0.004191 |
| 4 2 2 1 | 4 1 1 1 | 49 1 | (-) 49 | -0.003909 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.004328 |
| 4 2 2 1 | 5 1 1 3 | 50 31 | (-) 2390 | 0.004829 |
| 1 2 3 1 | 2 1 1 1 | 53 1 | (-) 53 | -0.004325 |
| 1 2 3 1 | 22 1 1 1 | 73 1 | (-) 73 | -0.005371 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005860 |
| 1 2 3 1 | 23 1 1 2 | 74 16 | (-) 1244 | 0.003835 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.007771 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.003530 |
| 3 1 1 2 | 1 1 1 1 | 1 46 | (-) 3511 | 0.005372 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.007770 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.003529 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005861 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 3604 | -0.003835 |
| 3 1 1 2 | 1 10 1 1 | 1 55 | (-) 4213 | -0.003910 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.004329 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | (-) 4321 | -0.004830 |
| 3 1 1 2 | 1 14 1 1 | 1 59 | (-) 4525 | -0.004326 |
| 4 1 2 2 | 4 1 1 1 | 49 46 | (-) 3559 | -0.003485 |
| 4 1 2 2 | 5 10 1 1 | 50 55 | (-) 4262 | 0.004013 |
| 4 1 2 2 | 4 11 1 1 | 49 56 | (-) 4339 | 0.004013 |
| 1 1 3 2 | 22 10 1 1 | 73 55 | (-) 4285 | -0.003486 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.005962 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005473 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.007319 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.008909 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.017273 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013350 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.004371 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.004116 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.006506 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (+) 8252 | 0.003546 |
| 4 1 1 1 | 4 19 2 2 | 10 46 | (-) 8254 | 0.003710 |
| 4 1 1 1 | 1 24 3 2 | 13 51 | (-) 8497 | -0.004399 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (+) 9784 | -0.003517 |
| 4 1 1 1 | 4 24 1 3 | 4 78 | (-) 9784 | 0.003672 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014996 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.010923 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.017278 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013350 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.005638 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.006065 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.003923 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (+) 8119 | -0.003516 |
| 3 1 2 1 | 1 16 1 2 | 19 43 | (-) 8119 | 0.003671 |
| 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | -0.003911 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014992 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010988 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.010923 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.006215 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.004522 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.004296 |
| 3 1 2 1 | 2 21 1 2 | 20 48 | (-) 8360 | -0.004361 |
| 3 1 2 1 | 10 24 1 2 | 28 51 | (-) 8512 | -0.005371 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (+) 9752 | 0.004903 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.004756 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.004272 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | 0.004777 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.005914 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.003946 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.003701 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.003621 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.004766 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007700 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.006396 |
| 3 1 2 1 | 13 24 1 3 | 31 78 | (-) 9811 | -0.003717 |
| 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | -0.003911 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.006217 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.004522 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.004299 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (+) 8087 | 0.004902 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.004755 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.004271 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | 0.004775 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.005912 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.003945 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.003700 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.003620 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.004766 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007699 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.006396 |
| 2 1 3 1 | 13 16 1 2 | 46 43 | (-) 8146 | -0.003717 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.007395 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.005636 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.006064 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.003920 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.005963 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005473 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.007319 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.008909 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.004372 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.004116 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.006507 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (+) 9917 | 0.003547 |
| 2 1 3 1 | 10 26 1 3 | 43 80 | (-) 9919 | 0.003709 |
| 4 2 1 2 | 5 2 1 1 | 5 83 | (-) 10025 | -0.004361 |
| 4 2 1 2 | 1 5 3 1 | 13 86 | (-) 10177 | -0.004399 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010987 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.007395 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (-) 10162 | -0.005372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0403 %
Double Excitation Contribution (+/-): 0.2238 % / 0.7358 %
||T1||/||T2|| : 10.1589
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 | | -0.650688 |
| 2 3 | 2 1 | 35 | | 0.239946 |
| 3 2 | 1 1 | 19 | | 0.650717 |
| 3 2 | 2 1 | 20 | | -0.239951 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.021302 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.021302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8247 %
Double Excitation Contribution (+/-): 0.2947 % / 0.8806 %
||T1||/||T2|| : 9.1697
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 | | 0.254684 |
| 2 3 | 2 1 | 35 | | 0.652514 |
| 3 2 | 1 1 | 19 | | 0.254637 |
| 3 2 | 2 1 | 20 | | 0.652403 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.022212 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.022216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021682
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 : -112.9217830915262510
Iter. 1: Coupled cluster CCSD energy : -112.9229196295524389
Iter. 2: Coupled cluster CCSD energy : -112.9286364021627094
Iter. 3: Coupled cluster CCSD energy : -112.9288005109662265
Iter. 4: Coupled cluster CCSD energy : -112.9287977703961019
Iter. 5: Coupled cluster CCSD energy : -112.9288111500037814
Iter. 6: Coupled cluster CCSD energy : -112.9288083824775129
Iter. 7: Coupled cluster CCSD energy : -112.9288082802736710
Iter. 8: Coupled cluster CCSD energy : -112.9288082200368848
Iter. 9: Coupled cluster CCSD energy : -112.9288081642528567
Iter. 10: Coupled cluster CCSD energy : -112.9288081506791031
Iter. 11: Coupled cluster CCSD energy : -112.9288081458364275
CCSD energy converged to within 0.10D-07 is -112.928808145836
Final 2-norm of the CC vector function: 8.97408044D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9217830915
Total CCSD energy: -112.9288081458
+--------------------------------------------+
! 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 0.4994947569 13.5919437401
2 0.5763643605 15.6836720590
3 0.5818917308 15.8340794543
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.429313388965198
@@ 1 2 -112.352443785318826
@@ 1 3 -112.346916415075597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8463 %
Double Excitation Contribution : 5.1537 %
||T1||/||T2|| : 4.2899
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 | | 0.960236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.067018 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.083252 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.048735 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.048674 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.078676 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.048674 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.078676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8109 %
Double Excitation Contribution : 4.1891 %
||T1||/||T2|| : 4.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.950935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042990 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.107149 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | 1886 | -0.041544 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.044880 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.044880 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050685 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4389
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 | | -0.638728 |
| 2 2 | 2 1 | 83 | | 0.237086 |
| 3 3 | 1 1 | 97 | | 0.638728 |
| 3 3 | 2 1 | 98 | | -0.237086 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.049698 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.049698 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.052191 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.055858 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.052191 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.055858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
--------------------------
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 0.4697848072 12.7834948841
2 0.5070601846 13.7978094995
3 0.5233631651 14.2414361677
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.459023338657843
@@ 1 2 -112.421747961281966
@@ 1 3 -112.405444980706861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.2124 % / 0.9886 %
||T1||/||T2|| : 9.0698
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 | | 0.943440 |
| 1 1 | 2 3 | 56 | | -0.267858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032490 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.024624 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.023202 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.036982 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.023202 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.036982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2367 %
Double Excitation Contribution (+/-): 0.2113 % / 0.5520 %
||T1||/||T2|| : 11.4023
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 | | 0.216336 |
| 1 1 | 2 3 | 56 | | 0.613128 |
| 2 2 | 1 1 | 82 | | -0.462782 |
| 2 2 | 2 1 | 83 | | 0.217531 |
| 3 3 | 1 1 | 97 | | -0.462770 |
| 3 3 | 2 1 | 98 | | 0.217526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026123 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.021176 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.021176 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.019827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0963 %
Double Excitation Contribution (+/-): 0.1968 % / 0.7070 %
||T1||/||T2|| : 10.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.732715 |
| 2 2 | 1 1 | 82 | | 0.415704 |
| 3 3 | 1 1 | 97 | | 0.415693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028364 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.019055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019013
*******************************************************************************
--------------------------
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 0.4060154934 11.0482435871
2 0.6001109740 16.3298502824
3 0.6240971834 16.9825482418
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.522792652401236
@@ 2 2 -112.328697171827400
@@ 2 3 -112.304710962438392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8308 %
Double Excitation Contribution : 5.1692 %
||T1||/||T2|| : 4.2832
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 | | 0.937688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062710 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067771 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.056156 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.076947 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.054219 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.048754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2373 %
Double Excitation Contribution : 4.7627 %
||T1||/||T2|| : 4.4718
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 | | 0.326964 |
| 2 1 | 1 3 | 31 | | 0.219924 |
| 2 1 | 2 3 | 32 | | 0.870055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052585 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106352 |
| 2 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.044676 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.049412 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1262 %
Double Excitation Contribution : 5.8738 %
||T1||/||T2|| : 4.0031
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 | | 0.844604 |
| 2 1 | 2 2 | 17 | | -0.231573 |
| 2 1 | 2 3 | 32 | | -0.381541 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094819 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048472
*******************************************************************************
--------------------------
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 0.3164755825 8.6117386684
2 0.5730521666 15.5935426776
3 0.5752361547 15.6529720160
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.612332563337532
@@ 2 2 -112.355755979241778
@@ 2 3 -112.353571991171819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1269 % / 0.6850 %
||T1||/||T2|| : 11.0530
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 | | 0.913548 |
| 2 1 | 2 3 | 32 | | -0.360644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022243 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026714 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.023814 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.022406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7506 %
Double Excitation Contribution (+/-): 0.2507 % / 0.9987 %
||T1||/||T2|| : 8.8902
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 | | 0.500130 |
| 2 1 | 1 3 | 31 | | -0.296932 |
| 2 1 | 2 3 | 32 | | -0.765589 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.030920 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.026165 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.028746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.2626 % / 1.1970 %
||T1||/||T2|| : 8.2168
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 | | 0.783589 |
| 2 1 | 2 2 | 17 | | -0.326293 |
| 2 1 | 2 3 | 32 | | 0.443862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025050 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
*******************************************************************************
--------------------------
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 0.4060154934 11.0482435871
2 0.6001109740 16.3298502824
3 0.6240971834 16.9825482418
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.522792652401236
@@ 3 2 -112.328697171827386
@@ 3 3 -112.304710962438406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8308 %
Double Excitation Contribution : 5.1692 %
||T1||/||T2|| : 4.2832
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 | | 0.937688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062710 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.067771 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.056156 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.048754 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.076947 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.054219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2373 %
Double Excitation Contribution : 4.7627 %
||T1||/||T2|| : 4.4718
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 | | 0.326964 |
| 3 1 | 1 3 | 31 | | 0.219924 |
| 3 1 | 2 3 | 32 | | 0.870055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.052585 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106352 |
| 3 1 1 1 | 7 17 3 2 | 37 44 | 3391 | -0.044676 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.049412 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1262 %
Double Excitation Contribution : 5.8738 %
||T1||/||T2|| : 4.0031
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 | | 0.844604 |
| 3 1 | 2 2 | 17 | | -0.231573 |
| 3 1 | 2 3 | 32 | | -0.381541 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069171 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048472
*******************************************************************************
--------------------------
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 0.3164755825 8.6117386684
2 0.5730521666 15.5935426776
3 0.5752361547 15.6529720160
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.612332563337546
@@ 3 2 -112.355755979241763
@@ 3 3 -112.353571991171819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1269 % / 0.6850 %
||T1||/||T2|| : 11.0530
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 | | 0.913548 |
| 3 1 | 2 3 | 32 | | -0.360644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022243 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.026714 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.023814 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.022406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7506 %
Double Excitation Contribution (+/-): 0.2507 % / 0.9987 %
||T1||/||T2|| : 8.8902
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 | | 0.500130 |
| 3 1 | 1 3 | 31 | | -0.296932 |
| 3 1 | 2 3 | 32 | | -0.765589 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.030920 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.026165 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.028746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.2626 % / 1.1970 %
||T1||/||T2|| : 8.2168
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 | | 0.783589 |
| 3 1 | 2 2 | 17 | | -0.326293 |
| 3 1 | 2 3 | 32 | | 0.443862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032026 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
*******************************************************************************
--------------------------
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 0.5779671704 15.7272867353
2 0.5818921119 15.8340898259
3 0.8154328393 22.1890562876
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.350840975406214
@@ 4 2 -112.346916033928437
@@ 4 3 -112.113375306537307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3471 %
Double Excitation Contribution : 3.6529 %
||T1||/||T2|| : 5.1357
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 | | 0.638346 |
| 2 3 | 2 1 | 35 | | -0.244673 |
| 3 2 | 1 1 | 19 | | -0.638346 |
| 3 2 | 2 1 | 20 | | 0.244674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.041724 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.041724 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.041724 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.041724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0437 %
Double Excitation Contribution : 5.9563 %
||T1||/||T2|| : 3.9735
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 | | 0.634924 |
| 2 3 | 2 1 | 35 | | -0.235715 |
| 3 2 | 1 1 | 19 | | 0.634924 |
| 3 2 | 2 1 | 20 | | -0.235715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.103745 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.055528 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.055528 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.053250 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193952
Printed all double excitations greater than 0.048811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9298 %
Double Excitation Contribution : 6.0702 %
||T1||/||T2|| : 3.9337
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 | | 0.237077 |
| 2 3 | 2 1 | 35 | | 0.639072 |
| 3 2 | 1 1 | 19 | | 0.237079 |
| 3 2 | 2 1 | 20 | | 0.639077 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.070000 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.051657 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.051657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193835
Printed all double excitations greater than 0.049276
*******************************************************************************
--------------------------
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 0.5479654499 14.9108983921
2 0.5714322996 15.5494638543
3 0.8061735764 21.9370989272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.380842695894813
@@ 4 2 -112.357375846240828
@@ 4 3 -112.122634569440464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0590 %
Double Excitation Contribution (+/-): 0.1660 % / 0.7750 %
||T1||/||T2|| : 10.2604
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 | | 0.636479 |
| 2 3 | 2 1 | 35 | | -0.260512 |
| 3 2 | 1 1 | 19 | | 0.636480 |
| 3 2 | 2 1 | 20 | | -0.260511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.019988 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.019988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3211 %
Double Excitation Contribution (+/-): 0.1916 % / 1.4873 %
||T1||/||T2|| : 7.6527
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 | | -0.644408 |
| 2 3 | 2 1 | 35 | | 0.247442 |
| 3 2 | 1 1 | 19 | | 0.644407 |
| 3 2 | 2 1 | 20 | | -0.247442 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.053676 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.028742 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2644 %
Double Excitation Contribution (+/-): 0.2415 % / 1.4941 %
||T1||/||T2|| : 7.5243
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 | | 0.259181 |
| 2 3 | 2 1 | 35 | | 0.648401 |
| 3 2 | 1 1 | 19 | | 0.259152 |
| 3 2 | 2 1 | 20 | | 0.648320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035565 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.035566 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.026683 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.026680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026349
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 : -112.9288081458364275
Iter. 1: Coupled cluster CC3 energy : -112.9405688531398084
Iter. 2: Coupled cluster CC3 energy : -112.9404070165526690
Iter. 3: Coupled cluster CC3 energy : -112.9407053549267204
Iter. 4: Coupled cluster CC3 energy : -112.9407533735046769
Iter. 5: Coupled cluster CC3 energy : -112.9407464263405529
Iter. 6: Coupled cluster CC3 energy : -112.9407474391525028
Iter. 7: Coupled cluster CC3 energy : -112.9407474685665278
Iter. 8: Coupled cluster CC3 energy : -112.9407474516480363
Iter. 9: Coupled cluster CC3 energy : -112.9407474431780258
CC3 energy converged to within 0.10D-07 is -112.940747443178
Final 2-norm of the CC vector function: 2.81776192D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9288081458
Total CC3 energy: -112.9407474432
+--------------------------------------------+
! 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= 0.581892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4952615867 13.4767533196
2 0.5730977057 15.5947818586
3 0.5789875095 15.7550515741
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.445485856497598
@@ 1 2 -112.367649737515777
@@ 1 3 -112.361759933664800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7241 %
Double Excitation Contribution : 6.2759 %
||T1||/||T2|| : 3.8644
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 | | 0.954954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1021 %
Double Excitation Contribution : 4.8979 %
||T1||/||T2|| : 4.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.949675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045458 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112513 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9534 %
Double Excitation Contribution : 6.0466 %
||T1||/||T2|| : 3.9419
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 | | -0.635240 |
| 2 2 | 2 1 | 83 | | 0.233215 |
| 3 3 | 1 1 | 97 | | 0.635240 |
| 3 3 | 2 1 | 98 | | -0.233215 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.055666 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055666 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066668 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066992 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.066668 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
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= 0.578988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495266 13.476873
2 0.573101 15.594858
3 0.578990 15.755127
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.361757153003765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7241 %
Double Excitation Contribution : 6.2759 %
||T1||/||T2|| : 3.8644
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 | | 0.954954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1021 %
Double Excitation Contribution : 4.8979 %
||T1||/||T2|| : 4.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.949674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045458 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112513 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9534 %
Double Excitation Contribution : 6.0466 %
||T1||/||T2|| : 3.9419
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 | | -0.635240 |
| 2 2 | 2 1 | 83 | | 0.233215 |
| 3 3 | 1 1 | 97 | | 0.635240 |
| 3 3 | 2 1 | 98 | | -0.233215 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.055666 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.055666 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.066668 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.066992 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.066668 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.066992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
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= 0.573101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495275 13.477114
2 0.573106 15.595012
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.367641280912395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7241 %
Double Excitation Contribution : 6.2759 %
||T1||/||T2|| : 3.8644
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 | | 0.954954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077532 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089762 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051813 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.055064 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088662 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.055064 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1020 %
Double Excitation Contribution : 4.8980 %
||T1||/||T2|| : 4.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.949673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045460 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.112512 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | 3459 | 0.051061 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | 4809 | 0.051061 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.058766 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.058766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044263
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495455 13.482022
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495455 13.482015
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.445292475598819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7584 %
Double Excitation Contribution : 6.2416 %
||T1||/||T2|| : 3.8758
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 | | 0.955126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077133 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089521 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.051724 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.054907 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.088383 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.054907 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.088383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193658
Printed all double excitations greater than 0.049966
--------------------------
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= 0.523363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658767852 12.6771521969
2 0.5070088125 13.7964115935
3 0.5218662876 14.2007040579
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.474870657965155
@@ 1 2 -112.433738630725571
@@ 1 3 -112.418881155586263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.2541 % / 1.1987 %
||T1||/||T2|| : 8.2361
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 | | 0.943278 |
| 1 1 | 2 3 | 56 | | -0.264251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035463 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.2384 % / 0.6512 %
||T1||/||T2|| : 10.5547
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 | | 0.212648 |
| 1 1 | 2 3 | 56 | | 0.668045 |
| 2 2 | 1 1 | 82 | | -0.432156 |
| 2 2 | 2 1 | 83 | | 0.203766 |
| 3 3 | 1 1 | 97 | | -0.432149 |
| 3 3 | 2 1 | 98 | | 0.203763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030361 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024388 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024388 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9221 %
Double Excitation Contribution (+/-): 0.2674 % / 0.8105 %
||T1||/||T2|| : 9.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.668864 |
| 2 2 | 1 1 | 82 | | 0.461318 |
| 3 3 | 1 1 | 97 | | 0.461309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027889 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020764
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= 0.521866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465878 12.677188
2 0.507009 13.796403
3 0.521866 14.200705
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.418881113424732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.2541 % / 1.1987 %
||T1||/||T2|| : 8.2361
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 | | 0.943279 |
| 1 1 | 2 3 | 56 | | -0.264247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035463 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.2384 % / 0.6512 %
||T1||/||T2|| : 10.5547
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 | | 0.212644 |
| 1 1 | 2 3 | 56 | | 0.668017 |
| 2 2 | 1 1 | 82 | | -0.432174 |
| 2 2 | 2 1 | 83 | | 0.203773 |
| 3 3 | 1 1 | 97 | | -0.432167 |
| 3 3 | 2 1 | 98 | | 0.203770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030360 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024388 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024387 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9221 %
Double Excitation Contribution (+/-): 0.2674 % / 0.8105 %
||T1||/||T2|| : 9.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.668907 |
| 2 2 | 1 1 | 82 | | 0.461291 |
| 3 3 | 1 1 | 97 | | 0.461281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027891 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020764
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= 0.507009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465891 12.677539
2 0.507005 13.796321
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.433741961594123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.2541 % / 1.1987 %
||T1||/||T2|| : 8.2361
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 | | 0.943288 |
| 1 1 | 2 3 | 56 | | -0.264218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035465 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025850 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026150 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041450 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026150 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.2384 % / 0.6512 %
||T1||/||T2|| : 10.5547
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 | | 0.212658 |
| 1 1 | 2 3 | 56 | | 0.668013 |
| 2 2 | 1 1 | 82 | | -0.432174 |
| 2 2 | 2 1 | 83 | | 0.203772 |
| 3 3 | 1 1 | 97 | | -0.432167 |
| 3 3 | 2 1 | 98 | | 0.203769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030361 |
| 2 1 2 1 | 2 2 1 3 | 83 56 | (-) 3459 | 0.024387 |
| 3 1 3 1 | 2 2 1 3 | 98 56 | (-) 4809 | 0.024387 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018864
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465990 12.680241
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.474757134963724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5508 %
Double Excitation Contribution (+/-): 0.2535 % / 1.1958 %
||T1||/||T2|| : 8.2464
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 | | 0.943313 |
| 1 1 | 2 3 | 56 | | -0.264198 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035402 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.025828 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.026122 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.041388 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.026122 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.041388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024077
*******************************************************************************
--------------------------
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= 0.624097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4030338897 10.9671100223
2 0.5970201514 16.2457447215
3 0.6216281579 16.9153626407
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.537713553477886
@@ 2 2 -112.343727291754817
@@ 2 3 -112.319119285266851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8032 %
Double Excitation Contribution : 6.1968 %
||T1||/||T2|| : 3.8907
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 | | 0.934199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072673 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088086 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061732 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051582 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1111 %
Double Excitation Contribution : 5.8889 %
||T1||/||T2|| : 3.9977
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 | | 0.309949 |
| 2 1 | 1 3 | 31 | | 0.212285 |
| 2 1 | 2 3 | 32 | | 0.872682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120465 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055812 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194022
Printed all double excitations greater than 0.048534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9808 %
Double Excitation Contribution : 8.0192 %
||T1||/||T2|| : 3.3868
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 | | 0.839376 |
| 2 1 | 2 2 | 17 | | -0.235955 |
| 2 1 | 2 3 | 32 | | -0.361246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117821 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088667 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.057196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056636
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= 0.621628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403038 10.967235
2 0.597024 16.245841
3 0.621628 16.915350
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.319119751189916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8033 %
Double Excitation Contribution : 6.1967 %
||T1||/||T2|| : 3.8907
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 | | 0.934198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072672 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088086 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061732 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051582 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1110 %
Double Excitation Contribution : 5.8890 %
||T1||/||T2|| : 3.9976
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 | | 0.310014 |
| 2 1 | 1 3 | 31 | | 0.212287 |
| 2 1 | 2 3 | 32 | | 0.872654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120463 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055809 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194022
Printed all double excitations greater than 0.048535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9810 %
Double Excitation Contribution : 8.0190 %
||T1||/||T2|| : 3.3868
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 | | 0.839348 |
| 2 1 | 2 2 | 17 | | -0.235942 |
| 2 1 | 2 3 | 32 | | -0.361325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.117817 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.088665 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.057195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056636
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= 0.597024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403092 10.968685
2 0.597068 16.247052
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.343679260823222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8102 %
Double Excitation Contribution : 6.1898 %
||T1||/||T2|| : 3.8930
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 | | 0.934222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072299 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072619 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059557 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.088039 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061691 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051551 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1222 %
Double Excitation Contribution : 5.8778 %
||T1||/||T2|| : 4.0016
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 | | 0.310107 |
| 2 1 | 1 3 | 31 | | 0.212337 |
| 2 1 | 2 3 | 32 | | 0.872665 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063771 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120338 |
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | 0.055755 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | 0.050967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194033
Printed all double excitations greater than 0.048489
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403467 10.978905
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403467 10.978888
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.537280707292709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8684 %
Double Excitation Contribution : 6.1316 %
||T1||/||T2|| : 3.9127
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 | | 0.934449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071576 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072336 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059392 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087478 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | 3413 | 0.061310 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.051232 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | 3428 | 0.055557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049524
*******************************************************************************
--------------------------
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= 0.575236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148067945 8.5663286370
2 0.5705643700 15.5258462892
3 0.5742852465 15.6270964884
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.625940648678352
@@ 2 2 -112.370183073154109
@@ 2 3 -112.366462196687991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914503 |
| 2 1 | 2 3 | 32 | | -0.356958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution (+/-): 0.2534 % / 1.1835 %
||T1||/||T2|| : 8.2821
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 | | 0.249619 |
| 2 1 | 1 3 | 31 | | -0.343588 |
| 2 1 | 2 3 | 32 | | -0.880455 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042552 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033553 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034773 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0023 %
Double Excitation Contribution (+/-): 0.4054 % / 1.5924 %
||T1||/||T2|| : 7.0041
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 | | 0.867772 |
| 2 1 | 2 2 | 17 | | -0.353830 |
| 2 1 | 2 3 | 32 | | 0.230644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034808 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031627 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028268
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= 0.574285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314808 8.566359
2 0.570565 15.525858
3 0.574282 15.627019
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.366465043701879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914502 |
| 2 1 | 2 3 | 32 | | -0.356959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.2535 % / 1.1835 %
||T1||/||T2|| : 8.2819
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 | | 0.249862 |
| 2 1 | 1 3 | 31 | | -0.343555 |
| 2 1 | 2 3 | 32 | | -0.880388 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042547 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033551 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034771 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0023 %
Double Excitation Contribution (+/-): 0.4053 % / 1.5923 %
||T1||/||T2|| : 7.0042
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 | | 0.867710 |
| 2 1 | 2 2 | 17 | | -0.353811 |
| 2 1 | 2 3 | 32 | | 0.230871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.034805 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.031624 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.045378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028268
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= 0.570565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314812 8.566476
2 0.570566 15.525902
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.370181028102408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914502 |
| 2 1 | 2 3 | 32 | | -0.356958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027626 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.2535 % / 1.1835 %
||T1||/||T2|| : 8.2819
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 | | 0.249861 |
| 2 1 | 1 3 | 31 | | -0.343550 |
| 2 1 | 2 3 | 32 | | -0.880390 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.042547 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.033551 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.034771 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315237 8.578022
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315236 8.578011
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.625511344189761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.1465 % / 0.8044 %
||T1||/||T2|| : 10.2061
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 | | 0.914481 |
| 2 1 | 2 3 | 32 | | -0.357105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025160 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028461 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.027413 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.025513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019503
*******************************************************************************
--------------------------
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= 0.624097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4030338897 10.9671100223
2 0.5970201514 16.2457447215
3 0.6216281579 16.9153626407
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.537713553477900
@@ 3 2 -112.343727291754803
@@ 3 3 -112.319119285266851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8032 %
Double Excitation Contribution : 6.1968 %
||T1||/||T2|| : 3.8907
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 | | 0.934199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072673 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051582 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055989 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088086 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1111 %
Double Excitation Contribution : 5.8889 %
||T1||/||T2|| : 3.9977
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 | | 0.309949 |
| 3 1 | 1 3 | 31 | | 0.212285 |
| 3 1 | 2 3 | 32 | | 0.872682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120465 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055812 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194022
Printed all double excitations greater than 0.048534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9808 %
Double Excitation Contribution : 8.0192 %
||T1||/||T2|| : 3.3868
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 | | 0.839376 |
| 3 1 | 2 2 | 17 | | -0.235955 |
| 3 1 | 2 3 | 32 | | -0.361246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088667 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117821 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.057196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056636
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= 0.621628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403038 10.967235
2 0.597024 16.245841
3 0.621628 16.915350
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.319119751189930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8033 %
Double Excitation Contribution : 6.1967 %
||T1||/||T2|| : 3.8907
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 | | 0.934198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072399 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072672 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059580 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051582 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055989 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088086 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193704
Printed all double excitations greater than 0.049786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1110 %
Double Excitation Contribution : 5.8890 %
||T1||/||T2|| : 3.9976
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 | | 0.310014 |
| 3 1 | 1 3 | 31 | | 0.212287 |
| 3 1 | 2 3 | 32 | | 0.872654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063908 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120463 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055809 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194022
Printed all double excitations greater than 0.048535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9810 %
Double Excitation Contribution : 8.0190 %
||T1||/||T2|| : 3.3868
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 | | 0.839348 |
| 3 1 | 2 2 | 17 | | -0.235942 |
| 3 1 | 2 3 | 32 | | -0.361325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.088665 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.117817 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.057195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191813
Printed all double excitations greater than 0.056636
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= 0.597024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403092 10.968685
2 0.597068 16.247052
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.343679260823194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8102 %
Double Excitation Contribution : 6.1898 %
||T1||/||T2|| : 3.8930
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 | | 0.934222 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072299 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072619 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059557 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051551 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055941 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.088039 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193711
Printed all double excitations greater than 0.049758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1222 %
Double Excitation Contribution : 5.8778 %
||T1||/||T2|| : 4.0016
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 | | 0.310107 |
| 3 1 | 1 3 | 31 | | 0.212337 |
| 3 1 | 2 3 | 32 | | 0.872665 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.063771 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.120338 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | 0.055755 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | 0.050967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.194033
Printed all double excitations greater than 0.048489
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403467 10.978905
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403467 10.978888
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.537280707292723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8684 %
Double Excitation Contribution : 6.1316 %
||T1||/||T2|| : 3.9127
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 | | 0.934449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.071576 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.072336 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.059392 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.051232 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | 3413 | 0.055557 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087478 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | 3428 | 0.061310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.193771
Printed all double excitations greater than 0.049524
*******************************************************************************
--------------------------
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= 0.575236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3148067945 8.5663286370
2 0.5705643700 15.5258462892
3 0.5742852465 15.6270964884
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.625940648678366
@@ 3 2 -112.370183073154095
@@ 3 3 -112.366462196688005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914503 |
| 3 1 | 2 3 | 32 | | -0.356958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5631 %
Double Excitation Contribution (+/-): 0.2534 % / 1.1835 %
||T1||/||T2|| : 8.2821
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 | | 0.249619 |
| 3 1 | 1 3 | 31 | | -0.343588 |
| 3 1 | 2 3 | 32 | | -0.880455 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042552 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033553 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034773 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0023 %
Double Excitation Contribution (+/-): 0.4054 % / 1.5924 %
||T1||/||T2|| : 7.0041
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 | | 0.867772 |
| 3 1 | 2 2 | 17 | | -0.353830 |
| 3 1 | 2 3 | 32 | | 0.230644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045382 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034808 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028268
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= 0.574285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314808 8.566359
2 0.570565 15.525858
3 0.574282 15.627019
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.366465043701893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914502 |
| 3 1 | 2 3 | 32 | | -0.356959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.2535 % / 1.1835 %
||T1||/||T2|| : 8.2819
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 | | 0.249862 |
| 3 1 | 1 3 | 31 | | -0.343555 |
| 3 1 | 2 3 | 32 | | -0.880388 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042547 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033551 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034771 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0023 %
Double Excitation Contribution (+/-): 0.4053 % / 1.5923 %
||T1||/||T2|| : 7.0042
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 | | 0.867710 |
| 3 1 | 2 2 | 17 | | -0.353811 |
| 3 1 | 2 3 | 32 | | 0.230871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.045378 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.034805 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.031624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197992
Printed all double excitations greater than 0.028268
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= 0.570565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314812 8.566476
2 0.570566 15.525902
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.370181028102394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0397 %
Double Excitation Contribution (+/-): 0.1476 % / 0.8128 %
||T1||/||T2|| : 10.1553
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 | | 0.914502 |
| 3 1 | 2 3 | 32 | | -0.356958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025437 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028624 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027626 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.2535 % / 1.1835 %
||T1||/||T2|| : 8.2819
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 | | 0.249861 |
| 3 1 | 1 3 | 31 | | -0.343550 |
| 3 1 | 2 3 | 32 | | -0.880390 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.042547 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.033551 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.034771 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.024281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315237 8.578022
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315236 8.578011
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.625511344189775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.1465 % / 0.8044 %
||T1||/||T2|| : 10.2061
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 | | 0.914481 |
| 3 1 | 2 3 | 32 | | -0.357105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025160 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.028461 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.027413 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.025513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019503
*******************************************************************************
--------------------------
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= 0.815433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5761466473 15.6777477798
2 0.5785222370 15.7423908662
3 0.8121831198 22.1006269205
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.364600795921078
@@ 4 2 -112.362225206135619
@@ 4 3 -112.128564323424385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6087 %
Double Excitation Contribution : 4.3913 %
||T1||/||T2|| : 4.6661
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 | | 0.636582 |
| 2 3 | 2 1 | 35 | | -0.241596 |
| 3 2 | 1 1 | 19 | | -0.636582 |
| 3 2 | 2 1 | 20 | | 0.241596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.049258 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.049258 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.049258 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.049258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2051 %
Double Excitation Contribution : 7.7949 %
||T1||/||T2|| : 3.4393
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 | | 0.629303 |
| 2 3 | 2 1 | 35 | | -0.230935 |
| 3 2 | 1 1 | 19 | | 0.629303 |
| 3 2 | 2 1 | 20 | | -0.230935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135499 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.067538 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.067538 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060330 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3442 %
Double Excitation Contribution : 10.6558 %
||T1||/||T2|| : 2.8956
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 | | 0.248180 |
| 2 3 | 2 1 | 35 | | 0.612235 |
| 3 2 | 1 1 | 19 | | 0.248180 |
| 3 2 | 2 1 | 20 | | 0.612237 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.095903 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.098683 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.098683 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.089243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189044
Printed all double excitations greater than 0.065286
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= 0.812183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576149 15.677815
2 0.578528 15.742553
3 0.812187 22.100726
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.128560674760408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6087 %
Double Excitation Contribution : 4.3913 %
||T1||/||T2|| : 4.6661
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 | | 0.636582 |
| 2 3 | 2 1 | 35 | | -0.241596 |
| 3 2 | 1 1 | 19 | | -0.636582 |
| 3 2 | 2 1 | 20 | | 0.241596 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.049258 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.049258 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.049258 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.049258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2052 %
Double Excitation Contribution : 7.7948 %
||T1||/||T2|| : 3.4393
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 | | 0.629305 |
| 2 3 | 2 1 | 35 | | -0.230929 |
| 3 2 | 1 1 | 19 | | 0.629305 |
| 3 2 | 2 1 | 20 | | -0.230929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135498 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.067537 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.067537 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.060330 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192047
Printed all double excitations greater than 0.055838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3440 %
Double Excitation Contribution : 10.6560 %
||T1||/||T2|| : 2.8956
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 | | 0.248164 |
| 2 3 | 2 1 | 35 | | 0.612241 |
| 3 2 | 1 1 | 19 | | 0.248165 |
| 3 2 | 2 1 | 20 | | 0.612243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.095906 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.098684 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.098685 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.089244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189044
Printed all double excitations greater than 0.065287
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= 0.578528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576396 15.684526
2 0.578993 15.755201
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= 0.578993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576395 15.684518
2 0.578992 15.755182
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.361755158677411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6683 %
Double Excitation Contribution : 4.3317 %
||T1||/||T2|| : 4.6995
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 | | 0.636798 |
| 2 3 | 2 1 | 35 | | -0.241690 |
| 3 2 | 1 1 | 19 | | -0.636798 |
| 3 2 | 2 1 | 20 | | 0.241690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048605 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048605 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048605 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3875 %
Double Excitation Contribution : 7.6125 %
||T1||/||T2|| : 3.4837
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 | | 0.629917 |
| 2 3 | 2 1 | 35 | | -0.231285 |
| 3 2 | 1 1 | 19 | | 0.629917 |
| 3 2 | 2 1 | 20 | | -0.231285 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.132193 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.066421 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.066421 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.059653 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.059653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192237
Printed all double excitations greater than 0.055181
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576397 15.684567
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.364350185266304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6683 %
Double Excitation Contribution : 4.3317 %
||T1||/||T2|| : 4.6995
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 | | 0.636798 |
| 2 3 | 2 1 | 35 | | -0.241690 |
| 3 2 | 1 1 | 19 | | -0.636798 |
| 3 2 | 2 1 | 20 | | 0.241690 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.048605 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.048605 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.048605 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.048605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041625
*******************************************************************************
--------------------------
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= 0.806174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5476320358 14.9018257327
2 0.5679104462 15.4536293494
3 0.8037832284 21.8720542491
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.393115407346272
@@ 4 2 -112.372836996939753
@@ 4 3 -112.136964214794915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8718 %
Double Excitation Contribution (+/-): 0.1968 % / 0.9314 %
||T1||/||T2|| : 9.3615
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 | | 0.636983 |
| 2 3 | 2 1 | 35 | | -0.257452 |
| 3 2 | 1 1 | 19 | | 0.636983 |
| 3 2 | 2 1 | 20 | | -0.257452 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023636 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7413 %
Double Excitation Contribution (+/-): 0.2326 % / 2.0261 %
||T1||/||T2|| : 6.5782
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 | | -0.643259 |
| 2 3 | 2 1 | 35 | | 0.244172 |
| 3 2 | 1 1 | 19 | | 0.643259 |
| 3 2 | 2 1 | 20 | | -0.244172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071857 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035742 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6088 %
Double Excitation Contribution (+/-): 0.3166 % / 2.0746 %
||T1||/||T2|| : 6.3890
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 | | 0.257491 |
| 2 3 | 2 1 | 35 | | 0.646570 |
| 3 2 | 1 1 | 19 | | 0.257471 |
| 3 2 | 2 1 | 20 | | 0.646521 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043884 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.043880 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.033803 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.033801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030927
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= 0.803783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547630 14.901781
2 0.567910 15.453631
3 0.803785 21.872098
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.136962615193639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8718 %
Double Excitation Contribution (+/-): 0.1968 % / 0.9314 %
||T1||/||T2|| : 9.3615
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 | | 0.636985 |
| 2 3 | 2 1 | 35 | | -0.257449 |
| 3 2 | 1 1 | 19 | | 0.636985 |
| 3 2 | 2 1 | 20 | | -0.257449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023636 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7413 %
Double Excitation Contribution (+/-): 0.2326 % / 2.0261 %
||T1||/||T2|| : 6.5782
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 | | -0.643259 |
| 2 3 | 2 1 | 35 | | 0.244172 |
| 3 2 | 1 1 | 19 | | 0.643259 |
| 3 2 | 2 1 | 20 | | -0.244172 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.071857 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035742 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6092 %
Double Excitation Contribution (+/-): 0.3165 % / 2.0743 %
||T1||/||T2|| : 6.3896
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 | | 0.257491 |
| 2 3 | 2 1 | 35 | | 0.646571 |
| 3 2 | 1 1 | 19 | | 0.257471 |
| 3 2 | 2 1 | 20 | | 0.646523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.043878 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.043875 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.033803 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.033800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030924
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= 0.567910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547776 14.905738
2 0.568401 15.466977
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= 0.568401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547776 14.905744
2 0.568401 15.466977
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.372346493600006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8868 %
Double Excitation Contribution (+/-): 0.1945 % / 0.9187 %
||T1||/||T2|| : 9.4251
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 | | 0.637022 |
| 2 3 | 2 1 | 35 | | -0.257553 |
| 3 2 | 1 1 | 19 | | 0.637022 |
| 3 2 | 2 1 | 20 | | -0.257553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023311 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7998 %
Double Excitation Contribution (+/-): 0.2294 % / 1.9709 %
||T1||/||T2|| : 6.6670
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 | | -0.643420 |
| 2 3 | 2 1 | 35 | | 0.244401 |
| 3 2 | 1 1 | 19 | | 0.643420 |
| 3 2 | 2 1 | 20 | | -0.244401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.069952 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.035097 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.035097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197788
Printed all double excitations greater than 0.029666
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547789 14.906093
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.392958595643918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8878 %
Double Excitation Contribution (+/-): 0.1943 % / 0.9179 %
||T1||/||T2|| : 9.4293
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 | | 0.637024 |
| 2 3 | 2 1 | 35 | | -0.257564 |
| 3 2 | 1 1 | 19 | | 0.637024 |
| 3 2 | 2 1 | 20 | | -0.257564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.023293 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.023293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021092
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5953001076
Total MP2 energy: -112.9190129536
Total CC2 energy: -112.9217830915
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5018193 | 13.65520 | 110136.594 | 96.52 |
| ^1A1 | 2 | 0.5819988 | 15.83699 | 127733.964 | 97.66 |
| ^1A1 | 3 | 0.5931944 | 16.14164 | 130191.124 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4709337 | 12.81476 | 103358.007 | 99.14 |
| ^3A1 | 2 | 0.5104207 | 13.88926 | 112024.405 | 99.44 |
| ^3A1 | 3 | 0.5280246 | 14.36828 | 115888.009 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4099749 | 11.15599 | 89979.094 | 96.68 |
| ^1B1 | 2 | 0.6026721 | 16.39954 | 132271.233 | 96.79 |
| ^1B1 | 3 | 0.6223860 | 16.93598 | 136597.935 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3170149 | 8.62642 | 69576.735 | 99.44 |
| ^3B1 | 2 | 0.5725641 | 15.58026 | 125663.300 | 98.66 |
| ^3B1 | 3 | 0.5779873 | 15.72784 | 126853.553 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4099749 | 11.15599 | 89979.094 | 96.68 |
| ^1B2 | 2 | 0.6026721 | 16.39954 | 132271.233 | 96.79 |
| ^1B2 | 3 | 0.6223860 | 16.93598 | 136597.935 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3170149 | 8.62642 | 69576.735 | 99.44 |
| ^3B2 | 2 | 0.5725641 | 15.58026 | 125663.300 | 98.66 |
| ^3B2 | 3 | 0.5779873 | 15.72784 | 126853.553 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5837877 | 15.88567 | 128126.599 | 97.30 |
| ^1A2 | 2 | 0.5931948 | 16.14165 | 130191.204 | 96.87 |
| ^1A2 | 3 | 0.8234862 | 22.40820 | 180734.319 | 96.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5541987 | 15.08051 | 121632.544 | 99.24 |
| ^3A2 | 2 | 0.5831277 | 15.86771 | 127981.745 | 99.04 |
| ^3A2 | 3 | 0.8137368 | 22.14290 | 178594.578 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4199638396
2 ^1A1 -112.3397843253
3 ^1A1 -112.3285886763
1 ^3A1 -112.4508493574
2 ^3A1 -112.4113623420
3 ^3A1 -112.3937584648
1 ^1B1 -112.5118081681
2 ^1B1 -112.3191110053
3 ^1B1 -112.2993971003
1 ^3B1 -112.6047681601
2 ^3B1 -112.3492189637
3 ^3B1 -112.3437957721
1 ^1B2 -112.5118081681
2 ^1B2 -112.3191110053
3 ^1B2 -112.2993971003
1 ^3B2 -112.6047681601
2 ^3B2 -112.3492189637
3 ^3B2 -112.3437957721
1 ^1A2 -112.3379953446
2 ^1A2 -112.3285883134
3 ^1A2 -112.0982969344
1 ^3A2 -112.3675844384
2 ^3A2 -112.3386553487
3 ^3A2 -112.1080463125
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9217830915
Total CCSD energy: -112.9288081458
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4994948 | 13.59194 | 109626.427 | 94.85 |
| ^1A1 | 2 | 0.5763644 | 15.68367 | 126497.354 | 95.81 |
| ^1A1 | 3 | 0.5818917 | 15.83408 | 127710.472 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4697848 | 12.78349 | 103105.846 | 98.80 |
| ^3A1 | 2 | 0.5070602 | 13.79781 | 111286.846 | 99.24 |
| ^3A1 | 3 | 0.5233632 | 14.24144 | 114864.937 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4060155 | 11.04824 | 89110.100 | 94.83 |
| ^1B1 | 2 | 0.6001110 | 16.32985 | 131709.134 | 95.24 |
| ^1B1 | 3 | 0.6240972 | 16.98255 | 136973.498 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3164756 | 8.61174 | 69458.361 | 99.19 |
| ^3B1 | 2 | 0.5730522 | 15.59354 | 125770.412 | 98.75 |
| ^3B1 | 3 | 0.5752362 | 15.65297 | 126249.742 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4060155 | 11.04824 | 89110.100 | 94.83 |
| ^1B2 | 2 | 0.6001110 | 16.32985 | 131709.134 | 95.24 |
| ^1B2 | 3 | 0.6240972 | 16.98255 | 136973.498 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3164756 | 8.61174 | 69458.361 | 99.19 |
| ^3B2 | 2 | 0.5730522 | 15.59354 | 125770.412 | 98.75 |
| ^3B2 | 3 | 0.5752362 | 15.65297 | 126249.742 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5779672 | 15.72729 | 126849.131 | 96.35 |
| ^1A2 | 2 | 0.5818921 | 15.83409 | 127710.556 | 94.04 |
| ^1A2 | 3 | 0.8154328 | 22.18906 | 178966.820 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5479654 | 14.91090 | 120264.514 | 99.06 |
| ^3A2 | 2 | 0.5714323 | 15.54946 | 125414.892 | 98.32 |
| ^3A2 | 3 | 0.8061736 | 21.93710 | 176934.647 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4293133890
2 ^1A1 -112.3524437853
3 ^1A1 -112.3469164151
1 ^3A1 -112.4590233387
2 ^3A1 -112.4217479613
3 ^3A1 -112.4054449807
1 ^1B1 -112.5227926524
2 ^1B1 -112.3286971718
3 ^1B1 -112.3047109624
1 ^3B1 -112.6123325633
2 ^3B1 -112.3557559792
3 ^3B1 -112.3535719912
1 ^1B2 -112.5227926524
2 ^1B2 -112.3286971718
3 ^1B2 -112.3047109624
1 ^3B2 -112.6123325633
2 ^3B2 -112.3557559792
3 ^3B2 -112.3535719912
1 ^1A2 -112.3508409754
2 ^1A2 -112.3469160339
3 ^1A2 -112.1133753065
1 ^3A2 -112.3808426959
2 ^3A2 -112.3573758462
3 ^3A2 -112.1226345694
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9288081458
Total CC3 energy: -112.9407474432
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4954550 | 13.48202 | 108739.795 | 93.76 |
| ^1A1 | 2 | 0.5731062 | 15.59501 | 125782.263 | 95.10 |
| ^1A1 | 3 | 0.5789903 | 15.75513 | 127073.679 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4659903 | 12.68024 | 102273.050 | 98.55 |
| ^3A1 | 2 | 0.5070055 | 13.79632 | 111274.840 | 99.11 |
| ^3A1 | 3 | 0.5218663 | 14.20071 | 114536.419 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4034667 | 10.97889 | 88550.712 | 93.87 |
| ^1B1 | 2 | 0.5970682 | 16.24705 | 131041.318 | 94.12 |
| ^1B1 | 3 | 0.6216277 | 16.91535 | 136431.507 | 91.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3152361 | 8.57801 | 69186.326 | 99.05 |
| ^3B1 | 2 | 0.5705664 | 15.52590 | 125224.852 | 98.56 |
| ^3B1 | 3 | 0.5742824 | 15.62702 | 126040.417 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4034667 | 10.97889 | 88550.712 | 93.87 |
| ^1B2 | 2 | 0.5970682 | 16.24705 | 131041.318 | 94.12 |
| ^1B2 | 3 | 0.6216277 | 16.91535 | 136431.507 | 91.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3152361 | 8.57801 | 69186.326 | 99.05 |
| ^3B2 | 2 | 0.5705664 | 15.52590 | 125224.852 | 98.56 |
| ^3B2 | 3 | 0.5742824 | 15.62702 | 126040.417 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5763973 | 15.68457 | 126504.575 | 95.67 |
| ^1A2 | 2 | 0.5789923 | 15.75518 | 127074.117 | 92.39 |
| ^1A2 | 3 | 0.8121868 | 22.10073 | 178254.390 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5477888 | 14.90609 | 120225.754 | 98.89 |
| ^3A2 | 2 | 0.5684009 | 15.46698 | 124749.588 | 97.80 |
| ^3A2 | 3 | 0.8037848 | 21.87210 | 176410.377 | 97.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4452924756
2 ^1A1 -112.3676412809
3 ^1A1 -112.3617571530
1 ^3A1 -112.4747571350
2 ^3A1 -112.4337419616
3 ^3A1 -112.4188811134
1 ^1B1 -112.5372807073
2 ^1B1 -112.3436792608
3 ^1B1 -112.3191197512
1 ^3B1 -112.6255113442
2 ^3B1 -112.3701810281
3 ^3B1 -112.3664650437
1 ^1B2 -112.5372807073
2 ^1B2 -112.3436792608
3 ^1B2 -112.3191197512
1 ^3B2 -112.6255113442
2 ^3B2 -112.3701810281
3 ^3B2 -112.3664650437
1 ^1A2 -112.3643501853
2 ^1A2 -112.3617551587
3 ^1A2 -112.1285606748
1 ^3A2 -112.3929585956
2 ^3A2 -112.3723464936
3 ^3A2 -112.1369626152
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8493.369 883.480
Date and time (Linux) : Wed Oct 9 15:27:04 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 21 minutes 34 seconds
Total wall time used in DALTON: 14 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 15:27:04 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink