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BSE-PES/Data/diatomics/CO/TZ/co_co-17.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:37 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 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 0.63 seconds
Total CPU time used in HERMIT: 0.67 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 14:41:37 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
-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 : 0.384 0.077
.-----------------------------------.
| --- 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 14:41:37 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 : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:37 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.9533504146705383
Iter. 1: Coupled cluster CC2 energy : -112.9532554145625767
Iter. 2: Coupled cluster CC2 energy : -112.9559295119660618
Iter. 3: Coupled cluster CC2 energy : -112.9563577971240704
Iter. 4: Coupled cluster CC2 energy : -112.9562748735068425
Iter. 5: Coupled cluster CC2 energy : -112.9562719992388793
Iter. 6: Coupled cluster CC2 energy : -112.9562742973087808
Iter. 7: Coupled cluster CC2 energy : -112.9562742686143508
Iter. 8: Coupled cluster CC2 energy : -112.9562742002986084
Iter. 9: Coupled cluster CC2 energy : -112.9562742028705600
CC2 energy converged to within 0.10D-07 is -112.956274202871
Final 2-norm of the CC vector function: 4.57212236D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total MP2 energy: -112.9533504147
Total CC2 energy: -112.9562742029
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5019626454 13.6590984043
2 0.5820884490 15.8394324305
3 0.5932147721 16.1421950836
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.454311557423154
@@ 1 2 -112.374185753850000
@@ 1 3 -112.363059430735021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5133 %
Double Excitation Contribution : 3.4867 %
||T1||/||T2|| : 5.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.968566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063003 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.069790 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.040410 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.065794 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.040410 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.065794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196482
Printed all double excitations greater than 0.037345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6554 %
Double Excitation Contribution : 2.3446 %
||T1||/||T2|| : 6.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.960447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.081701 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.040502 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.040502 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.031581 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.031581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3782 %
Double Excitation Contribution : 2.6218 %
||T1||/||T2|| : 6.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.650573 |
| 2 2 | 2 1 | 137 | | 0.229279 |
| 3 3 | 1 1 | 151 | | 0.650575 |
| 3 3 | 2 1 | 152 | | -0.229281 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.042556 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.042558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032384
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4712507267 12.8233845838
2 0.5106020570 13.8941887509
3 0.5280139673 14.3679909316
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.485023476157068
@@ 1 2 -112.445672145891137
@@ 1 3 -112.428260235600945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.2297 % / 0.6305 %
||T1||/||T2|| : 10.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.941725 |
| 1 1 | 2 5 | 110 | | -0.281370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027515 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.020625 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | 0.019662 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.029603 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | 0.019662 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.029603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4328 %
Double Excitation Contribution (+/-): 0.1755 % / 0.3917 %
||T1||/||T2|| : 13.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.238867 |
| 1 1 | 2 5 | 110 | | 0.741980 |
| 2 2 | 1 1 | 136 | | -0.375171 |
| 3 3 | 1 1 | 151 | | -0.375154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024260 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.015461 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.018249 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.018249 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.015600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3307 %
Double Excitation Contribution (+/-): 0.2276 % / 0.4417 %
||T1||/||T2|| : 12.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.579506 |
| 2 2 | 1 1 | 136 | | 0.508939 |
| 3 3 | 1 1 | 151 | | 0.508923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.018340 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.022133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016362
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096266390 11.1465078564
2 0.6022851306 16.3890120917
3 0.6214469449 16.9104315844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.546647563871574
@@ 2 2 -112.353989072307968
@@ 2 3 -112.334827257946614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6786 %
Double Excitation Contribution : 3.3214 %
||T1||/||T2|| : 5.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.945078 |
| 2 1 | 2 5 | 62 | | -0.199898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052677 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.053471 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.036569 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.040884 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.044149 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.050840 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.042588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7818 %
Double Excitation Contribution : 3.2182 %
||T1||/||T2|| : 5.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.379899 |
| 2 1 | 1 5 | 61 | | 0.237449 |
| 2 1 | 2 5 | 62 | | 0.850866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.049668 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072257 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036269 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.038053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4524 %
Double Excitation Contribution : 4.5476 %
||T1||/||T2|| : 4.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.836112 |
| 2 1 | 2 4 | 47 | | -0.206890 |
| 2 1 | 2 5 | 62 | | -0.434024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089171 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.042945 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042650
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3167980111 8.6205123977
2 0.5720475974 15.5662069585
3 0.5777348355 15.7209645789
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.639476191744819
@@ 2 2 -112.384226605498000
@@ 2 3 -112.378539367420402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4340 %
Double Excitation Contribution (+/-): 0.1360 % / 0.4300 %
||T1||/||T2|| : 13.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914155 |
| 2 1 | 2 5 | 62 | | -0.362404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016242 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.019753 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.017033 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.017223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution (+/-): 0.4115 % / 0.9471 %
||T1||/||T2|| : 8.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.857088 |
| 2 1 | 2 4 | 47 | | -0.318722 |
| 2 1 | 2 5 | 62 | | -0.317365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030959 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.029423 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.036605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.1924 % / 0.6169 %
||T1||/||T2|| : 11.0705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.312200 |
| 2 1 | 1 5 | 61 | | 0.350631 |
| 2 1 | 2 5 | 62 | | 0.853295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020803 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021970 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.023928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096266390 11.1465078564
2 0.6022851306 16.3890120917
3 0.6214469449 16.9104315844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.546647563871588
@@ 3 2 -112.353989072307954
@@ 3 3 -112.334827257946614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6786 %
Double Excitation Contribution : 3.3214 %
||T1||/||T2|| : 5.3951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.945078 |
| 3 1 | 2 5 | 62 | | -0.199898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052677 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.053471 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.050840 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.042588 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.044149 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.036569 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.040884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196651
Printed all double excitations greater than 0.036450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7818 %
Double Excitation Contribution : 3.2182 %
||T1||/||T2|| : 5.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.379899 |
| 3 1 | 1 5 | 61 | | 0.237449 |
| 3 1 | 2 5 | 62 | | 0.850866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.049668 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072257 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036269 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.038053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4524 %
Double Excitation Contribution : 4.5476 %
||T1||/||T2|| : 4.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.836112 |
| 3 1 | 2 4 | 47 | | -0.206890 |
| 3 1 | 2 5 | 62 | | -0.434024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074274 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089171 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.042945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042650
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3167980111 8.6205123977
2 0.5720475974 15.5662069585
3 0.5777348355 15.7209645789
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.639476191744819
@@ 3 2 -112.384226605498000
@@ 3 3 -112.378539367420387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4340 %
Double Excitation Contribution (+/-): 0.1360 % / 0.4300 %
||T1||/||T2|| : 13.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914155 |
| 3 1 | 2 5 | 62 | | -0.362404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016242 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.019753 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.017033 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.017223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution (+/-): 0.4115 % / 0.9471 %
||T1||/||T2|| : 8.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.857088 |
| 3 1 | 2 4 | 47 | | -0.318722 |
| 3 1 | 2 5 | 62 | | -0.317365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.036605 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030959 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.029423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1906 %
Double Excitation Contribution (+/-): 0.1924 % / 0.6169 %
||T1||/||T2|| : 11.0705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.312200 |
| 3 1 | 1 5 | 61 | | 0.350631 |
| 3 1 | 2 5 | 62 | | 0.853295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.023928 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020803 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017993
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5837712108 15.8852227077
2 0.5932152032 16.1422068141
3 0.8236078305 22.4115091141
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.372502992074843
@@ 4 2 -112.363058999645446
@@ 4 3 -112.132666372367865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2945 %
Double Excitation Contribution : 2.7055 %
||T1||/||T2|| : 5.9968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.644326 |
| 2 3 | 2 1 | 47 | | -0.239637 |
| 3 2 | 1 1 | 31 | | -0.644292 |
| 3 2 | 2 1 | 32 | | 0.239626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.037600 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.037598 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.037598 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.037600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8622 %
Double Excitation Contribution : 3.1378 %
||T1||/||T2|| : 5.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.648851 |
| 2 3 | 2 1 | 47 | | -0.228674 |
| 3 2 | 1 1 | 31 | | 0.648844 |
| 3 2 | 2 1 | 32 | | -0.228672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.040140 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.040140 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.044755 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.044755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0999 %
Double Excitation Contribution : 3.9001 %
||T1||/||T2|| : 4.9639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.224847 |
| 2 3 | 2 1 | 47 | | 0.652828 |
| 3 2 | 1 1 | 31 | | 0.224857 |
| 3 2 | 2 1 | 32 | | 0.652861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.047056 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.047056 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.043509 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.043509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196061
Printed all double excitations greater than 0.039498
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5541416786 15.0789621220
2 0.5830709178 15.8661667658
3 0.8138844921 22.1469236179
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.402132524312961
@@ 4 2 -112.373203285074027
@@ 4 3 -112.142389710739977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5689 %
||T1||/||T2|| : 11.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.639208 |
| 2 3 | 2 1 | 47 | | -0.256748 |
| 3 2 | 1 1 | 31 | | 0.639191 |
| 3 2 | 2 1 | 32 | | -0.256741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 47 31 | (-) 3287 | -0.004185 |
| 3 2 1 1 | 1 2 3 4 | 31 47 | (-) 4999 | 0.004186 |
| 4 2 2 1 | 4 1 1 3 | 79 31 | (-) 3319 | -0.003905 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.004326 |
| 4 2 2 1 | 5 1 1 5 | 80 61 | (-) 6560 | 0.004827 |
| 1 2 3 1 | 2 1 1 3 | 83 31 | (-) 3323 | -0.004321 |
| 1 2 3 1 | 22 1 1 3 | 103 31 | (-) 3343 | -0.005370 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005856 |
| 1 2 3 1 | 23 1 1 4 | 104 46 | (-) 4964 | 0.003833 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.007768 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.003534 |
| 3 1 1 2 | 1 1 3 1 | 31 76 | (-) 8131 | 0.005370 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.007768 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.003534 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005856 |
| 3 1 1 2 | 1 2 4 1 | 46 77 | (-) 8254 | -0.003833 |
| 3 1 1 2 | 1 10 3 1 | 31 85 | (-) 9103 | -0.003905 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.004326 |
| 3 1 1 2 | 1 11 5 1 | 61 86 | (-) 9241 | -0.004827 |
| 3 1 1 2 | 1 14 3 1 | 31 89 | (-) 9535 | -0.004321 |
| 4 1 2 2 | 5 10 1 1 | 80 85 | (-) 9152 | 0.004012 |
| 4 1 2 2 | 4 11 1 1 | 79 86 | (-) 9259 | 0.004012 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (+) 16673 | 0.004899 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.004755 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (+) 16705 | -0.003512 |
| 4 1 1 1 | 1 4 1 4 | 1 85 | (-) 16705 | 0.003668 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.004266 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.004763 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.005886 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.003942 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.003701 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.003619 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.004764 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007696 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.006391 |
| 4 1 1 1 | 4 4 5 4 | 28 85 | (-) 16732 | -0.003713 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.014974 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010968 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.010912 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | -0.007389 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.004373 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.004109 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006500 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (+) 16892 | 0.003551 |
| 4 1 1 1 | 4 7 2 4 | 10 88 | (-) 16894 | 0.003711 |
| 4 1 1 1 | 1 13 1 4 | 1 94 | (-) 17245 | -0.004396 |
| 4 1 1 1 | 4 13 3 4 | 16 94 | (-) 17260 | -0.005368 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | 0.005948 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005460 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.007307 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.008895 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (+) 19180 | -0.003512 |
| 4 1 1 1 | 4 18 3 5 | 16 126 | (-) 19180 | 0.003668 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.014974 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.010912 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.017254 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.013338 |
| 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | -0.003910 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.004373 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.004109 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006500 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (+) 19367 | 0.003552 |
| 4 1 1 1 | 1 21 5 5 | 25 129 | (-) 19369 | 0.003711 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.006241 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | -0.004529 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.004317 |
| 4 1 1 1 | 5 24 1 5 | 5 132 | (-) 19529 | -0.004358 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | 0.007390 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (-) 19720 | -0.005369 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.006241 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | -0.004529 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.004317 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (+) 19148 | 0.004899 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.004756 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.004267 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.004763 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.005887 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.003942 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.003701 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | 0.003619 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.004764 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007696 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.006391 |
| 3 1 2 1 | 13 18 1 5 | 43 126 | (-) 19207 | -0.003714 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010968 |
| 3 1 2 1 | 1 27 1 5 | 31 135 | (-) 19735 | -0.004396 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | 0.005948 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005460 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.007307 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.008895 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.017254 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.013338 |
| 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | -0.003910 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.005660 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | -0.006072 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.003939 |
| 2 1 3 1 | 5 9 1 4 | 50 90 | (-) 17054 | -0.004358 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.005660 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | -0.006072 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.003940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.003486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0384 %
Double Excitation Contribution (+/-): 0.2246 % / 0.7370 %
||T1||/||T2|| : 10.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.650260 |
| 2 3 | 2 1 | 47 | | 0.240884 |
| 3 2 | 1 1 | 31 | | 0.650263 |
| 3 2 | 2 1 | 32 | | -0.240885 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.021280 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.021280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8218 %
Double Excitation Contribution (+/-): 0.2959 % / 0.8824 %
||T1||/||T2|| : 9.1582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.255580 |
| 2 3 | 2 1 | 47 | | 0.652109 |
| 3 2 | 1 1 | 31 | | 0.255556 |
| 3 2 | 2 1 | 32 | | 0.652055 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.022210 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.022208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021709
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.9562742028705600
Iter. 1: Coupled cluster CCSD energy : -112.9575596659991703
Iter. 2: Coupled cluster CCSD energy : -112.9633225143478228
Iter. 3: Coupled cluster CCSD energy : -112.9635099864937473
Iter. 4: Coupled cluster CCSD energy : -112.9634990750212893
Iter. 5: Coupled cluster CCSD energy : -112.9635128049506392
Iter. 6: Coupled cluster CCSD energy : -112.9635106556352753
Iter. 7: Coupled cluster CCSD energy : -112.9635104752217529
Iter. 8: Coupled cluster CCSD energy : -112.9635103824027027
Iter. 9: Coupled cluster CCSD energy : -112.9635103299383871
Iter. 10: Coupled cluster CCSD energy : -112.9635103170867438
Iter. 11: Coupled cluster CCSD energy : -112.9635103119538542
CCSD energy converged to within 0.10D-07 is -112.963510311954
Final 2-norm of the CC vector function: 9.37897697D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9562742029
Total CCSD energy: -112.9635103120
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4998031308 13.6003350216
2 0.5766005619 15.6900994247
3 0.5820604930 15.8386717081
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.463707181153410
@@ 1 2 -112.386909750085664
@@ 1 3 -112.381449818968107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8876 %
Double Excitation Contribution : 5.1124 %
||T1||/||T2|| : 4.3082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.960545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.066630 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.082822 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048439 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.048451 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.078469 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.048451 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.078469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194821
Printed all double excitations greater than 0.045221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8576 %
Double Excitation Contribution : 4.1424 %
||T1||/||T2|| : 4.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.951263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042514 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.106629 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | 6665 | -0.041295 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.044779 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.044779 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050108 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2154 %
Double Excitation Contribution : 4.7846 %
||T1||/||T2|| : 4.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.638494 |
| 2 2 | 2 1 | 137 | | 0.237985 |
| 3 3 | 1 1 | 151 | | 0.638494 |
| 3 3 | 2 1 | 152 | | -0.237985 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.049499 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.049499 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.051637 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.055276 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.051637 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.055276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043747
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4701516745 12.7934778524
2 0.5071314652 13.7997491439
3 0.5234498973 14.2437962696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.493358637429722
@@ 1 2 -112.456378846777582
@@ 1 3 -112.440060414673852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8064 %
Double Excitation Contribution (+/-): 0.2124 % / 0.9812 %
||T1||/||T2|| : 9.0983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943490 |
| 1 1 | 2 5 | 110 | | -0.268191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032273 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.024509 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.023094 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.036881 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.023094 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.036881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2406 %
Double Excitation Contribution (+/-): 0.2129 % / 0.5465 %
||T1||/||T2|| : 11.4318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.214306 |
| 1 1 | 2 5 | 110 | | 0.603390 |
| 2 2 | 1 1 | 136 | | -0.468037 |
| 2 2 | 2 1 | 137 | | 0.220199 |
| 3 3 | 1 1 | 151 | | -0.468024 |
| 3 3 | 2 1 | 152 | | 0.220194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025588 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.020946 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.020946 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.019971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1941 % / 0.7024 %
||T1||/||T2|| : 10.5144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.739972 |
| 2 2 | 1 1 | 136 | | 0.409629 |
| 3 3 | 1 1 | 151 | | 0.409620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028496 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.019149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4058445693 11.0435925043
2 0.5998630160 16.3231030013
3 0.6234594688 16.9651951456
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.557665742671361
@@ 2 2 -112.363647295970679
@@ 2 3 -112.340050843126903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8789 %
Double Excitation Contribution : 5.1211 %
||T1||/||T2|| : 4.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937598 |
| 2 1 | 2 5 | 62 | | -0.196290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062192 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067111 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.048542 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.055837 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.076526 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.053982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2868 %
Double Excitation Contribution : 4.7132 %
||T1||/||T2|| : 4.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.323354 |
| 2 1 | 1 5 | 61 | | 0.221404 |
| 2 1 | 2 5 | 62 | | 0.871826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052418 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.105843 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048092 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.049289 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.044487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1744 %
Double Excitation Contribution : 5.8256 %
||T1||/||T2|| : 4.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.845783 |
| 2 1 | 2 4 | 47 | | -0.235323 |
| 2 1 | 2 5 | 62 | | -0.377131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094564 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048273
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162141237 8.6046240132
2 0.5728667758 15.5884979384
3 0.5749085438 15.6440572709
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.647296188232062
@@ 2 2 -112.390643536116912
@@ 2 3 -112.388601768155524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1938 %
Double Excitation Contribution (+/-): 0.1272 % / 0.6790 %
||T1||/||T2|| : 11.0923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.913059 |
| 2 1 | 2 5 | 62 | | -0.361803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022048 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026430 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.023684 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.022304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7413 %
Double Excitation Contribution (+/-): 0.2595 % / 0.9993 %
||T1||/||T2|| : 8.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.542359 |
| 2 1 | 1 5 | 61 | | -0.286102 |
| 2 1 | 2 5 | 62 | | -0.734542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023960 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.024944 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.027343 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.029307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5664 %
Double Excitation Contribution (+/-): 0.2532 % / 1.1804 %
||T1||/||T2|| : 8.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.757009 |
| 2 1 | 2 4 | 47 | | -0.316873 |
| 2 1 | 1 5 | 61 | | 0.208570 |
| 2 1 | 2 5 | 62 | | 0.488470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024040 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030705 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.024852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023947
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4058445693 11.0435925043
2 0.5998630160 16.3231030013
3 0.6234594688 16.9651951456
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.557665742671375
@@ 3 2 -112.363647295970651
@@ 3 3 -112.340050843126903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8789 %
Double Excitation Contribution : 5.1211 %
||T1||/||T2|| : 4.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937598 |
| 3 1 | 2 5 | 62 | | -0.196290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062192 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.067111 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076526 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.053982 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.055837 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.048542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194812
Printed all double excitations greater than 0.045260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2868 %
Double Excitation Contribution : 4.7132 %
||T1||/||T2|| : 4.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.323354 |
| 3 1 | 1 5 | 61 | | 0.221404 |
| 3 1 | 2 5 | 62 | | 0.871826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052418 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.105843 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.048092 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.049289 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | -0.044487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1744 %
Double Excitation Contribution : 5.8256 %
||T1||/||T2|| : 4.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.845783 |
| 3 1 | 2 4 | 47 | | -0.235323 |
| 3 1 | 2 5 | 62 | | -0.377131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068994 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048273
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162141237 8.6046240132
2 0.5728667758 15.5884979384
3 0.5749085438 15.6440572709
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.647296188232062
@@ 3 2 -112.390643536116897
@@ 3 3 -112.388601768155524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1938 %
Double Excitation Contribution (+/-): 0.1272 % / 0.6790 %
||T1||/||T2|| : 11.0923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.913059 |
| 3 1 | 2 5 | 62 | | -0.361803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022048 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026430 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.023684 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.022304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7413 %
Double Excitation Contribution (+/-): 0.2595 % / 0.9993 %
||T1||/||T2|| : 8.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.542359 |
| 3 1 | 1 5 | 61 | | -0.286102 |
| 3 1 | 2 5 | 62 | | -0.734542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023960 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029307 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.024944 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.027343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5664 %
Double Excitation Contribution (+/-): 0.2532 % / 1.1804 %
||T1||/||T2|| : 8.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.757009 |
| 3 1 | 2 4 | 47 | | -0.316873 |
| 3 1 | 1 5 | 61 | | 0.208570 |
| 3 1 | 2 5 | 62 | | 0.488470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030705 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024040 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.024852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023947
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5780099817 15.7284516901
2 0.5820605728 15.8386738804
3 0.8157911236 22.1988057003
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.385500330223010
@@ 4 2 -112.381449739136585
@@ 4 3 -112.147719188319584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3675 %
Double Excitation Contribution : 3.6325 %
||T1||/||T2|| : 5.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.637991 |
| 2 3 | 2 1 | 47 | | -0.245569 |
| 3 2 | 1 1 | 31 | | -0.637991 |
| 3 2 | 2 1 | 32 | | 0.245569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.041546 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.041546 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041546 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.041546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196334
Printed all double excitations greater than 0.038118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1034 %
Double Excitation Contribution : 5.8966 %
||T1||/||T2|| : 3.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.634751 |
| 2 3 | 2 1 | 47 | | -0.236604 |
| 3 2 | 1 1 | 31 | | 0.634751 |
| 3 2 | 2 1 | 32 | | -0.236604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.102661 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.054954 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.054954 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.053051 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.053051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194014
Printed all double excitations greater than 0.048566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9890 %
Double Excitation Contribution : 6.0110 %
||T1||/||T2|| : 3.9543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.237861 |
| 2 3 | 2 1 | 47 | | 0.639026 |
| 3 2 | 1 1 | 31 | | 0.237862 |
| 3 2 | 2 1 | 32 | | 0.639028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.069169 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.051484 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.051484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049035
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5479174123 14.9095912213
2 0.5715342657 15.5522384939
3 0.8065291645 21.9467749727
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.415592899657142
@@ 4 2 -112.391976046226702
@@ 4 3 -112.156981147418890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1655 % / 0.7701 %
||T1||/||T2|| : 10.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636052 |
| 2 3 | 2 1 | 47 | | -0.261359 |
| 3 2 | 1 1 | 31 | | 0.636052 |
| 3 2 | 2 1 | 32 | | -0.261359 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.019897 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.019897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3392 %
Double Excitation Contribution (+/-): 0.1907 % / 1.4701 %
||T1||/||T2|| : 7.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.644046 |
| 2 3 | 2 1 | 47 | | 0.248309 |
| 3 2 | 1 1 | 31 | | 0.644046 |
| 3 2 | 2 1 | 32 | | -0.248309 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.053070 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.028424 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2799 %
Double Excitation Contribution (+/-): 0.2413 % / 1.4789 %
||T1||/||T2|| : 7.5588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.260071 |
| 2 3 | 2 1 | 47 | | 0.648066 |
| 3 2 | 1 1 | 31 | | 0.260058 |
| 3 2 | 2 1 | 32 | | 0.648031 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035194 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.035195 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.026547 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026231
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.9635103119538542
Iter. 1: Coupled cluster CC3 energy : -112.9756319019954134
Iter. 2: Coupled cluster CC3 energy : -112.9754556095795266
Iter. 3: Coupled cluster CC3 energy : -112.9757684999691065
Iter. 4: Coupled cluster CC3 energy : -112.9758194065038737
Iter. 5: Coupled cluster CC3 energy : -112.9758116518956115
Iter. 6: Coupled cluster CC3 energy : -112.9758126986167497
Iter. 7: Coupled cluster CC3 energy : -112.9758127517812625
Iter. 8: Coupled cluster CC3 energy : -112.9758127302514765
Iter. 9: Coupled cluster CC3 energy : -112.9758127212501506
CC3 energy converged to within 0.10D-07 is -112.975812721250
Final 2-norm of the CC vector function: 3.05155765D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9635103120
Total CC3 energy: -112.9758127213
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.582060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4953540957 13.4792706187
2 0.5731467824 15.5961173048
3 0.5790821218 15.7576261063
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.480458625526254
@@ 1 2 -112.402665938844194
@@ 1 3 -112.396730599419271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7417 %
Double Excitation Contribution : 6.2583 %
||T1||/||T2|| : 3.8703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077299 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089547 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051602 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054984 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088648 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054984 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193641
Printed all double excitations greater than 0.050033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1218 %
Double Excitation Contribution : 4.8782 %
||T1||/||T2|| : 4.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.949897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045099 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112312 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058568 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9482 %
Double Excitation Contribution : 6.0518 %
||T1||/||T2|| : 3.9401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.634847 |
| 2 2 | 2 1 | 137 | | 0.234040 |
| 3 3 | 1 1 | 151 | | 0.634847 |
| 3 3 | 2 1 | 152 | | -0.234040 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.055622 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055622 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.066758 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.067144 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.066758 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.067144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049201
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= 0.579082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495359 13.479394
2 0.573150 15.596196
3 0.579085 15.757705
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 -112.396727712286307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7417 %
Double Excitation Contribution : 6.2583 %
||T1||/||T2|| : 3.8703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077299 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089547 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051602 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054984 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088648 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054984 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193641
Printed all double excitations greater than 0.050033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1218 %
Double Excitation Contribution : 4.8782 %
||T1||/||T2|| : 4.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.949897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045100 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112311 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058568 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9482 %
Double Excitation Contribution : 6.0518 %
||T1||/||T2|| : 3.9401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.634847 |
| 2 2 | 2 1 | 137 | | 0.234040 |
| 3 3 | 1 1 | 151 | | 0.634847 |
| 3 3 | 2 1 | 152 | | -0.234040 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.055622 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.055622 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.066758 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.067144 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.066758 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.067144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193854
Printed all double excitations greater than 0.049201
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= 0.573150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495375 13.479846
2 0.573155 15.596351
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 -112.402657347569431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7449 %
Double Excitation Contribution : 6.2551 %
||T1||/||T2|| : 3.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955196 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077262 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089521 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051598 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054974 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088621 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054974 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1218 %
Double Excitation Contribution : 4.8782 %
||T1||/||T2|| : 4.4158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.949894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045098 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.112312 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | 0.051060 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | 0.051060 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.058567 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.058567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044173
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495549 13.484585
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495549 13.484578
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 -112.480263568205956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7762 %
Double Excitation Contribution : 6.2238 %
||T1||/||T2|| : 3.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955351 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076900 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089306 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.051513 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.054826 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.088367 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.054826 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.088367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193676
Printed all double excitations greater than 0.049895
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.523450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4660875945 12.6828886084
2 0.5070613197 13.7978403881
3 0.5218704851 14.2008182783
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.509725126789661
@@ 1 2 -112.468751401558663
@@ 1 3 -112.453942236137010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.2548 % / 1.1965 %
||T1||/||T2|| : 8.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943553 |
| 1 1 | 2 5 | 110 | | -0.263787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035361 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
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 : 99.1123 %
Double Excitation Contribution (+/-): 0.2405 % / 0.6472 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.210790 |
| 1 1 | 2 5 | 110 | | 0.661305 |
| 2 2 | 1 1 | 136 | | -0.436423 |
| 2 2 | 2 1 | 137 | | 0.206019 |
| 3 3 | 1 1 | 151 | | -0.436416 |
| 3 3 | 2 1 | 152 | | 0.206016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029954 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9258 %
Double Excitation Contribution (+/-): 0.2650 % / 0.8091 %
||T1||/||T2|| : 9.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.675780 |
| 2 2 | 1 1 | 136 | | 0.456676 |
| 3 3 | 1 1 | 151 | | 0.456668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028078 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020728
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= 0.521870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466089 12.682927
2 0.507061 13.797832
3 0.521871 14.200820
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 -112.453942167163788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.2548 % / 1.1965 %
||T1||/||T2|| : 8.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943554 |
| 1 1 | 2 5 | 110 | | -0.263782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035361 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
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 : 99.1123 %
Double Excitation Contribution (+/-): 0.2405 % / 0.6472 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.210785 |
| 1 1 | 2 5 | 110 | | 0.661275 |
| 2 2 | 1 1 | 136 | | -0.436443 |
| 2 2 | 2 1 | 137 | | 0.206026 |
| 3 3 | 1 1 | 151 | | -0.436436 |
| 3 3 | 2 1 | 152 | | 0.206024 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029953 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9258 %
Double Excitation Contribution (+/-): 0.2650 % / 0.8091 %
||T1||/||T2|| : 9.5966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.675825 |
| 2 2 | 1 1 | 136 | | 0.456647 |
| 3 3 | 1 1 | 151 | | 0.456639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028080 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.023655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020728
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= 0.507061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466102 12.683281
2 0.507058 13.797748
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 -112.468754809850324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5487 %
Double Excitation Contribution (+/-): 0.2548 % / 1.1965 %
||T1||/||T2|| : 8.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943563 |
| 1 1 | 2 5 | 110 | | -0.263754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035363 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025772 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026123 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041458 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026123 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1123 %
Double Excitation Contribution (+/-): 0.2405 % / 0.6472 %
||T1||/||T2|| : 10.5666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.210800 |
| 1 1 | 2 5 | 110 | | 0.661271 |
| 2 2 | 1 1 | 136 | | -0.436443 |
| 2 2 | 2 1 | 137 | | 0.206026 |
| 3 3 | 1 1 | 151 | | -0.436436 |
| 3 3 | 2 1 | 152 | | 0.206023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029953 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.024250 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.024250 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.021915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018843
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466202 12.685998
Converged root to diff. -0.000100 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.509610843625865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.2541 % / 1.1936 %
||T1||/||T2|| : 8.2507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.943589 |
| 1 1 | 2 5 | 110 | | -0.263735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035301 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.025750 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.026095 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.041397 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.026095 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.041397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.623459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4027029760 10.9581054037
2 0.5966144630 16.2347053786
3 0.6208398307 16.8939111672
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.573109745202316
@@ 2 2 -112.379198258225429
@@ 2 3 -112.354972890506730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8231 %
Double Excitation Contribution : 6.1769 %
||T1||/||T2|| : 3.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051578 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055932 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088022 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1389 %
Double Excitation Contribution : 5.8611 %
||T1||/||T2|| : 4.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.306542 |
| 2 1 | 1 5 | 61 | | 0.213396 |
| 2 1 | 2 5 | 62 | | 0.874271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120443 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050873 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.840309 |
| 2 1 | 2 4 | 47 | | -0.239655 |
| 2 1 | 2 5 | 62 | | -0.356835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117878 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
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= 0.620840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402708 10.958239
2 0.596618 16.234809
3 0.620839 16.893897
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.354973400655993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8231 %
Double Excitation Contribution : 6.1769 %
||T1||/||T2|| : 3.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051577 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055932 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.088022 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1387 %
Double Excitation Contribution : 5.8613 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.306611 |
| 2 1 | 1 5 | 61 | | 0.213398 |
| 2 1 | 2 5 | 62 | | 0.874241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120441 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050871 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0020 %
Double Excitation Contribution : 7.9980 %
||T1||/||T2|| : 3.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.840279 |
| 2 1 | 2 4 | 47 | | -0.239641 |
| 2 1 | 2 5 | 62 | | -0.356919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.117874 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.088679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
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= 0.596618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402761 10.959681
2 0.596663 16.236016
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 -112.379150095259519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8300 %
Double Excitation Contribution : 6.1700 %
||T1||/||T2|| : 3.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071974 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072141 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051547 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055884 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059345 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087975 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1498 %
Double Excitation Contribution : 5.8502 %
||T1||/||T2|| : 4.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.306703 |
| 2 1 | 1 5 | 61 | | 0.213448 |
| 2 1 | 2 5 | 62 | | 0.874253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063756 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120315 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050854 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | 0.055763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048375
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403139 10.969981
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403139 10.969965
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 -112.572673925739366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8883 %
Double Excitation Contribution : 6.1117 %
||T1||/||T2|| : 3.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.934302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071251 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.071861 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.051225 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.055500 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059180 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.087410 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | 10037 | 0.061287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.193792
Printed all double excitations greater than 0.049444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.574909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144919648 8.5577616854
2 0.5703045012 15.5187749000
3 0.5737913347 15.6136564644
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.661320756440062
@@ 2 2 -112.405508220006780
@@ 2 3 -112.402021386567654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914072 |
| 2 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5633 %
Double Excitation Contribution (+/-): 0.2555 % / 1.1812 %
||T1||/||T2|| : 8.2826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.256924 |
| 2 1 | 1 5 | 61 | | -0.344018 |
| 2 1 | 2 5 | 62 | | -0.877667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033369 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034478 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024140 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0085 %
Double Excitation Contribution (+/-): 0.4038 % / 1.5877 %
||T1||/||T2|| : 7.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.865336 |
| 2 1 | 2 4 | 47 | | -0.353732 |
| 2 1 | 2 5 | 62 | | 0.239048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034667 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031504 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028224
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= 0.573791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314493 8.557797
2 0.570305 15.518788
3 0.573788 15.613566
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 -112.402024710707835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914072 |
| 2 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2556 % / 1.1812 %
||T1||/||T2|| : 8.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.257237 |
| 2 1 | 1 5 | 61 | | -0.343975 |
| 2 1 | 2 5 | 62 | | -0.877576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
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 : 15.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0085 %
Double Excitation Contribution (+/-): 0.4038 % / 1.5877 %
||T1||/||T2|| : 7.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.865254 |
| 2 1 | 2 4 | 47 | | -0.353707 |
| 2 1 | 2 5 | 62 | | 0.239342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.034663 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.031501 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.045210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028224
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= 0.570305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314497 8.557908
2 0.570306 15.518828
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.405506256813609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914072 |
| 2 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027594 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2556 % / 1.1812 %
||T1||/||T2|| : 8.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.257237 |
| 2 1 | 1 5 | 61 | | -0.343969 |
| 2 1 | 2 5 | 62 | | -0.877579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.042419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314924 8.569523
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314924 8.569511
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 -112.660888961656340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8018 %
||T1||/||T2|| : 10.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.914050 |
| 2 1 | 2 5 | 62 | | -0.358103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025040 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028263 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027379 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019483
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.623459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4027029760 10.9581054037
2 0.5966144630 16.2347053786
3 0.6208398307 16.8939111672
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.573109745202302
@@ 3 2 -112.379198258225429
@@ 3 3 -112.354972890506730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8231 %
Double Excitation Contribution : 6.1769 %
||T1||/||T2|| : 3.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088022 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061710 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051578 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1389 %
Double Excitation Contribution : 5.8611 %
||T1||/||T2|| : 4.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.306542 |
| 3 1 | 1 5 | 61 | | 0.213396 |
| 3 1 | 2 5 | 62 | | 0.874271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120443 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050873 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.840309 |
| 3 1 | 2 4 | 47 | | -0.239655 |
| 3 1 | 2 5 | 62 | | -0.356835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088682 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
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= 0.620840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402708 10.958239
2 0.596618 16.234809
3 0.620839 16.893897
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.354973400655993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8231 %
Double Excitation Contribution : 6.1769 %
||T1||/||T2|| : 3.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072073 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072194 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.088022 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061710 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059368 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051577 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193725
Printed all double excitations greater than 0.049707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1387 %
Double Excitation Contribution : 5.8613 %
||T1||/||T2|| : 4.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.306611 |
| 3 1 | 1 5 | 61 | | 0.213398 |
| 3 1 | 2 5 | 62 | | 0.874241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063891 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120441 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050871 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0020 %
Double Excitation Contribution : 7.9980 %
||T1||/||T2|| : 3.3916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.840279 |
| 3 1 | 2 4 | 47 | | -0.239641 |
| 3 1 | 2 5 | 62 | | -0.356919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.088679 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.117874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
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= 0.596618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402761 10.959681
2 0.596663 16.236016
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 -112.379150095259519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8300 %
Double Excitation Contribution : 6.1700 %
||T1||/||T2|| : 3.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071974 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072141 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087975 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061669 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059345 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051547 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193732
Printed all double excitations greater than 0.049679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1498 %
Double Excitation Contribution : 5.8502 %
||T1||/||T2|| : 4.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.306703 |
| 3 1 | 1 5 | 61 | | 0.213448 |
| 3 1 | 2 5 | 62 | | 0.874253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.063756 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.120315 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.050854 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | 0.055763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194062
Printed all double excitations greater than 0.048375
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403139 10.969981
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.403139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.403139 10.969965
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 -112.572673925739352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8883 %
Double Excitation Contribution : 6.1117 %
||T1||/||T2|| : 3.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.934302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.071251 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.071861 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.087410 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | 10052 | 0.061287 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059180 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.051225 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | 10037 | 0.055500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.193792
Printed all double excitations greater than 0.049444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.574909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3144919648 8.5577616854
2 0.5703045012 15.5187749000
3 0.5737913347 15.6136564644
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.661320756440048
@@ 3 2 -112.405508220006766
@@ 3 3 -112.402021386567654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914072 |
| 3 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5633 %
Double Excitation Contribution (+/-): 0.2555 % / 1.1812 %
||T1||/||T2|| : 8.2826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.256924 |
| 3 1 | 1 5 | 61 | | -0.344018 |
| 3 1 | 2 5 | 62 | | -0.877667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042425 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033369 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034478 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0085 %
Double Excitation Contribution (+/-): 0.4038 % / 1.5877 %
||T1||/||T2|| : 7.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.865336 |
| 3 1 | 2 4 | 47 | | -0.353732 |
| 3 1 | 2 5 | 62 | | 0.239048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045215 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034667 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028224
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= 0.573791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314493 8.557797
2 0.570305 15.518788
3 0.573788 15.613566
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 -112.402024710707835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914072 |
| 3 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2556 % / 1.1812 %
||T1||/||T2|| : 8.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.257237 |
| 3 1 | 1 5 | 61 | | -0.343975 |
| 3 1 | 2 5 | 62 | | -0.877576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042419 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
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 : 15.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0085 %
Double Excitation Contribution (+/-): 0.4038 % / 1.5877 %
||T1||/||T2|| : 7.0153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.865254 |
| 3 1 | 2 4 | 47 | | -0.353707 |
| 3 1 | 2 5 | 62 | | 0.239342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.045210 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.034663 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.031501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.028224
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= 0.570305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314497 8.557908
2 0.570306 15.518828
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.405506256813609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0416 %
Double Excitation Contribution (+/-): 0.1482 % / 0.8102 %
||T1||/||T2|| : 10.1655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914072 |
| 3 1 | 2 5 | 62 | | -0.357955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025317 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028425 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027594 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5632 %
Double Excitation Contribution (+/-): 0.2556 % / 1.1812 %
||T1||/||T2|| : 8.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.257237 |
| 3 1 | 1 5 | 61 | | -0.343969 |
| 3 1 | 2 5 | 62 | | -0.877579 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.042419 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.033366 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.034474 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023974
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314924 8.569523
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314924 8.569511
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 -112.660888961656340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0510 %
Double Excitation Contribution (+/-): 0.1472 % / 0.8018 %
||T1||/||T2|| : 10.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.914050 |
| 3 1 | 2 5 | 62 | | -0.358103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025040 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.028263 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.027379 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.815791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5761865163 15.6788326713
2 0.5786129875 15.7448603130
3 0.8123534143 22.1052608702
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.399626204961265
@@ 4 2 -112.397199733704028
@@ 4 3 -112.163459306970893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6137 %
Double Excitation Contribution : 4.3863 %
||T1||/||T2|| : 4.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636196 |
| 2 3 | 2 1 | 47 | | -0.242449 |
| 3 2 | 1 1 | 31 | | -0.636196 |
| 3 2 | 2 1 | 32 | | 0.242449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.049213 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.049213 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.049213 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.049213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1961 %
Double Excitation Contribution : 7.8039 %
||T1||/||T2|| : 3.4372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.628902 |
| 2 3 | 2 1 | 47 | | -0.231738 |
| 3 2 | 1 1 | 31 | | 0.628902 |
| 3 2 | 2 1 | 32 | | -0.231738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.135714 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.067709 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.067709 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060291 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.055871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0826 %
Double Excitation Contribution : 10.9174 %
||T1||/||T2|| : 2.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.249602 |
| 2 3 | 2 1 | 47 | | 0.610254 |
| 3 2 | 1 1 | 31 | | 0.249602 |
| 3 2 | 2 1 | 32 | | 0.610254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102343 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101551 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101551 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.089937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.188767
Printed all double excitations greater than 0.066083
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= 0.812353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576189 15.678905
2 0.578619 15.745034
3 0.812358 22.105375
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 -112.163455128133279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6137 %
Double Excitation Contribution : 4.3863 %
||T1||/||T2|| : 4.6689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636196 |
| 2 3 | 2 1 | 47 | | -0.242449 |
| 3 2 | 1 1 | 31 | | -0.636196 |
| 3 2 | 2 1 | 32 | | 0.242449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.049213 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.049213 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.049213 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.049213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1961 %
Double Excitation Contribution : 7.8039 %
||T1||/||T2|| : 3.4372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.628905 |
| 2 3 | 2 1 | 47 | | -0.231731 |
| 3 2 | 1 1 | 31 | | 0.628905 |
| 3 2 | 2 1 | 32 | | -0.231731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.135713 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.067708 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.067708 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060291 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.060291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192038
Printed all double excitations greater than 0.055871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0825 %
Double Excitation Contribution : 10.9175 %
||T1||/||T2|| : 2.8565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.249585 |
| 2 3 | 2 1 | 47 | | 0.610260 |
| 3 2 | 1 1 | 31 | | 0.249586 |
| 3 2 | 2 1 | 32 | | 0.610260 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102347 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.101552 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.101553 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.089938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.188767
Printed all double excitations greater than 0.066083
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= 0.578619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576437 15.685654
2 0.579088 15.757792
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= 0.579088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576437 15.685645
2 0.579087 15.757772
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 -112.396725226489139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6736 %
Double Excitation Contribution : 4.3264 %
||T1||/||T2|| : 4.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636412 |
| 2 3 | 2 1 | 47 | | -0.242543 |
| 3 2 | 1 1 | 31 | | -0.636412 |
| 3 2 | 2 1 | 32 | | 0.242543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048558 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048558 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048558 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3810 %
Double Excitation Contribution : 7.6190 %
||T1||/||T2|| : 3.4821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.629524 |
| 2 3 | 2 1 | 47 | | -0.232093 |
| 3 2 | 1 1 | 31 | | 0.629524 |
| 3 2 | 2 1 | 32 | | -0.232093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.132361 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.066569 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.066569 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.059612 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192230
Printed all double excitations greater than 0.055205
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576439 15.685696
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 -112.399373964614156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6736 %
Double Excitation Contribution : 4.3264 %
||T1||/||T2|| : 4.7025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636412 |
| 2 3 | 2 1 | 47 | | -0.242543 |
| 3 2 | 1 1 | 31 | | -0.636412 |
| 3 2 | 2 1 | 32 | | 0.242543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048558 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048558 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048558 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041600
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.806529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5475958418 14.9008408437
2 0.5679285464 15.4541218794
3 0.8039874559 21.8776115627
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.428216879426017
@@ 4 2 -112.407884174866979
@@ 4 3 -112.171825265343713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8741 %
Double Excitation Contribution (+/-): 0.1965 % / 0.9295 %
||T1||/||T2|| : 9.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636569 |
| 2 3 | 2 1 | 47 | | -0.258267 |
| 3 2 | 1 1 | 31 | | 0.636569 |
| 3 2 | 2 1 | 32 | | -0.258268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023609 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7397 %
Double Excitation Contribution (+/-): 0.2319 % / 2.0285 %
||T1||/||T2|| : 6.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.642850 |
| 2 3 | 2 1 | 47 | | 0.244996 |
| 3 2 | 1 1 | 31 | | 0.642850 |
| 3 2 | 2 1 | 32 | | -0.244996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071966 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035839 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution (+/-): 0.3171 % / 2.0747 %
||T1||/||T2|| : 6.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.258361 |
| 2 3 | 2 1 | 47 | | 0.646189 |
| 3 2 | 1 1 | 31 | | 0.258353 |
| 3 2 | 2 1 | 32 | | 0.646170 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.043965 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043963 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.033816 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.033817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030931
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= 0.803987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547594 14.900800
2 0.567929 15.454124
3 0.803983 21.877483
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.171829976120719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8741 %
Double Excitation Contribution (+/-): 0.1965 % / 0.9295 %
||T1||/||T2|| : 9.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636569 |
| 2 3 | 2 1 | 47 | | -0.258267 |
| 3 2 | 1 1 | 31 | | 0.636569 |
| 3 2 | 2 1 | 32 | | -0.258267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023609 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7397 %
Double Excitation Contribution (+/-): 0.2319 % / 2.0285 %
||T1||/||T2|| : 6.5758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.642850 |
| 2 3 | 2 1 | 47 | | 0.244996 |
| 3 2 | 1 1 | 31 | | 0.642850 |
| 3 2 | 2 1 | 32 | | -0.244996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.071966 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035839 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution (+/-): 0.3171 % / 2.0747 %
||T1||/||T2|| : 6.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.258357 |
| 2 3 | 2 1 | 47 | | 0.646191 |
| 3 2 | 1 1 | 31 | | 0.258349 |
| 3 2 | 2 1 | 32 | | 0.646171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.043965 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.043963 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.033816 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.033817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030931
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= 0.567929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547742 14.904823
2 0.568422 15.467558
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= 0.568422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547742 14.904829
2 0.568422 15.467558
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 -112.407390401300901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.1942 % / 0.9168 %
||T1||/||T2|| : 9.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636604 |
| 2 3 | 2 1 | 47 | | -0.258372 |
| 3 2 | 1 1 | 31 | | 0.636604 |
| 3 2 | 2 1 | 32 | | -0.258372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023287 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7991 %
Double Excitation Contribution (+/-): 0.2287 % / 1.9722 %
||T1||/||T2|| : 6.6661
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 | 46 | | -0.643014 |
| 2 3 | 2 1 | 47 | | 0.245228 |
| 3 2 | 1 1 | 31 | | 0.643014 |
| 3 2 | 2 1 | 32 | | -0.245228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.070026 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.035167 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.035167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029671
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547755 14.905175
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 -112.428057591538490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8900 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9160 %
||T1||/||T2|| : 9.4389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.636606 |
| 2 3 | 2 1 | 47 | | -0.258382 |
| 3 2 | 1 1 | 31 | | 0.636606 |
| 3 2 | 2 1 | 32 | | -0.258382 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.023270 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.023270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021071
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.5953001076
Total MP2 energy: -112.9533504147
Total CC2 energy: -112.9562742029
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5019626 | 13.65910 | 110168.066 | 96.51 |
| ^1A1 | 2 | 0.5820884 | 15.83943 | 127753.647 | 97.66 |
| ^1A1 | 3 | 0.5932148 | 16.14220 | 130195.592 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4712507 | 12.82338 | 103427.579 | 99.14 |
| ^3A1 | 2 | 0.5106021 | 13.89419 | 112064.197 | 99.43 |
| ^3A1 | 3 | 0.5280140 | 14.36799 | 115885.670 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4096266 | 11.14651 | 89902.655 | 96.68 |
| ^1B1 | 2 | 0.6022851 | 16.38901 | 132186.306 | 96.78 |
| ^1B1 | 3 | 0.6214469 | 16.91043 | 136391.838 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3167980 | 8.62051 | 69529.126 | 99.43 |
| ^3B1 | 2 | 0.5720476 | 15.56621 | 125549.934 | 98.64 |
| ^3B1 | 3 | 0.5777348 | 15.72096 | 126798.139 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4096266 | 11.14651 | 89902.655 | 96.68 |
| ^1B2 | 2 | 0.6022851 | 16.38901 | 132186.306 | 96.78 |
| ^1B2 | 3 | 0.6214469 | 16.91043 | 136391.838 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3167980 | 8.62051 | 69529.126 | 99.43 |
| ^3B2 | 2 | 0.5720476 | 15.56621 | 125549.934 | 98.64 |
| ^3B2 | 3 | 0.5777348 | 15.72096 | 126798.139 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5837712 | 15.88522 | 128122.970 | 97.29 |
| ^1A2 | 2 | 0.5932152 | 16.14221 | 130195.687 | 96.86 |
| ^1A2 | 3 | 0.8236078 | 22.41151 | 180761.023 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5541417 | 15.07896 | 121620.040 | 99.24 |
| ^3A2 | 2 | 0.5830709 | 15.86617 | 127969.274 | 99.04 |
| ^3A2 | 3 | 0.8138845 | 22.14692 | 178626.997 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4543115574
2 ^1A1 -112.3741857538
3 ^1A1 -112.3630594307
1 ^3A1 -112.4850234762
2 ^3A1 -112.4456721459
3 ^3A1 -112.4282602356
1 ^1B1 -112.5466475639
2 ^1B1 -112.3539890723
3 ^1B1 -112.3348272579
1 ^3B1 -112.6394761917
2 ^3B1 -112.3842266055
3 ^3B1 -112.3785393674
1 ^1B2 -112.5466475639
2 ^1B2 -112.3539890723
3 ^1B2 -112.3348272579
1 ^3B2 -112.6394761917
2 ^3B2 -112.3842266055
3 ^3B2 -112.3785393674
1 ^1A2 -112.3725029921
2 ^1A2 -112.3630589996
3 ^1A2 -112.1326663724
1 ^3A2 -112.4021325243
2 ^3A2 -112.3732032851
3 ^3A2 -112.1423897107
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9562742029
Total CCSD energy: -112.9635103120
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4998031 | 13.60034 | 109694.107 | 94.89 |
| ^1A1 | 2 | 0.5766006 | 15.69010 | 126549.195 | 95.86 |
| ^1A1 | 3 | 0.5820605 | 15.83867 | 127747.511 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4701517 | 12.79348 | 103186.365 | 98.81 |
| ^3A1 | 2 | 0.5071315 | 13.79975 | 111302.490 | 99.24 |
| ^3A1 | 3 | 0.5234499 | 14.24380 | 114883.972 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4058446 | 11.04359 | 89072.586 | 94.88 |
| ^1B1 | 2 | 0.5998630 | 16.32310 | 131654.713 | 95.29 |
| ^1B1 | 3 | 0.6234595 | 16.96520 | 136833.536 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3162141 | 8.60462 | 69400.978 | 99.19 |
| ^3B1 | 2 | 0.5728668 | 15.58850 | 125729.723 | 98.74 |
| ^3B1 | 3 | 0.5749085 | 15.64406 | 126177.840 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4058446 | 11.04359 | 89072.586 | 94.88 |
| ^1B2 | 2 | 0.5998630 | 16.32310 | 131654.713 | 95.29 |
| ^1B2 | 3 | 0.6234595 | 16.96520 | 136833.536 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3162141 | 8.60462 | 69400.978 | 99.19 |
| ^3B2 | 2 | 0.5728668 | 15.58850 | 125729.723 | 98.74 |
| ^3B2 | 3 | 0.5749085 | 15.64406 | 126177.840 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5780100 | 15.72845 | 126858.526 | 96.37 |
| ^1A2 | 2 | 0.5820606 | 15.83867 | 127747.528 | 94.10 |
| ^1A2 | 3 | 0.8157911 | 22.19881 | 179045.454 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5479174 | 14.90959 | 120253.971 | 99.06 |
| ^3A2 | 2 | 0.5715343 | 15.55224 | 125437.271 | 98.34 |
| ^3A2 | 3 | 0.8065292 | 21.94677 | 177012.689 | 98.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4637071812
2 ^1A1 -112.3869097501
3 ^1A1 -112.3814498190
1 ^3A1 -112.4933586374
2 ^3A1 -112.4563788468
3 ^3A1 -112.4400604147
1 ^1B1 -112.5576657427
2 ^1B1 -112.3636472960
3 ^1B1 -112.3400508431
1 ^3B1 -112.6472961882
2 ^3B1 -112.3906435361
3 ^3B1 -112.3886017682
1 ^1B2 -112.5576657427
2 ^1B2 -112.3636472960
3 ^1B2 -112.3400508431
1 ^3B2 -112.6472961882
2 ^3B2 -112.3906435361
3 ^3B2 -112.3886017682
1 ^1A2 -112.3855003302
2 ^1A2 -112.3814497391
3 ^1A2 -112.1477191883
1 ^3A2 -112.4155928997
2 ^3A2 -112.3919760462
3 ^3A2 -112.1569811474
Total SCF energy: -112.5953001076
Total RSTAR energy: -112.9635103120
Total CC3 energy: -112.9758127213
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4955492 | 13.48458 | 108760.467 | 93.78 |
| ^1A1 | 2 | 0.5731554 | 15.59635 | 125793.063 | 95.12 |
| ^1A1 | 3 | 0.5790850 | 15.75770 | 127094.468 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4662019 | 12.68600 | 102319.484 | 98.55 |
| ^3A1 | 2 | 0.5070579 | 13.79775 | 111286.347 | 99.11 |
| ^3A1 | 3 | 0.5218706 | 14.20082 | 114537.346 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4031388 | 10.96996 | 88478.738 | 93.89 |
| ^1B1 | 2 | 0.5966626 | 16.23602 | 130952.309 | 94.15 |
| ^1B1 | 3 | 0.6208393 | 16.89390 | 136258.480 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3149238 | 8.56951 | 69117.775 | 99.05 |
| ^3B1 | 2 | 0.5703065 | 15.51883 | 125167.800 | 98.56 |
| ^3B1 | 3 | 0.5737880 | 15.61357 | 125931.911 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4031388 | 10.96996 | 88478.738 | 93.89 |
| ^1B2 | 2 | 0.5966626 | 16.23602 | 130952.309 | 94.15 |
| ^1B2 | 3 | 0.6208393 | 16.89390 | 136258.480 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3149238 | 8.56951 | 69117.775 | 99.05 |
| ^3B2 | 2 | 0.5703065 | 15.51883 | 125167.800 | 98.56 |
| ^3B2 | 3 | 0.5737880 | 15.61357 | 125931.911 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5764388 | 15.68570 | 126513.682 | 95.67 |
| ^1A2 | 2 | 0.5790875 | 15.75777 | 127095.013 | 92.38 |
| ^1A2 | 3 | 0.8123576 | 22.10537 | 178291.882 | 89.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5477551 | 14.90518 | 120218.354 | 98.89 |
| ^3A2 | 2 | 0.5684223 | 15.46756 | 124754.278 | 97.80 |
| ^3A2 | 3 | 0.8039827 | 21.87748 | 176453.815 | 97.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4802635682
2 ^1A1 -112.4026573476
3 ^1A1 -112.3967277123
1 ^3A1 -112.5096108436
2 ^3A1 -112.4687548099
3 ^3A1 -112.4539421672
1 ^1B1 -112.5726739257
2 ^1B1 -112.3791500953
3 ^1B1 -112.3549734007
1 ^3B1 -112.6608889617
2 ^3B1 -112.4055062568
3 ^3B1 -112.4020247107
1 ^1B2 -112.5726739257
2 ^1B2 -112.3791500953
3 ^1B2 -112.3549734007
1 ^3B2 -112.6608889617
2 ^3B2 -112.4055062568
3 ^3B2 -112.4020247107
1 ^1A2 -112.3993739646
2 ^1A2 -112.3967252265
3 ^1A2 -112.1634551281
1 ^3A2 -112.4280575915
2 ^3A2 -112.4073904013
3 ^3A2 -112.1718299761
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18312.104 1840.796
Date and time (Linux) : Wed Oct 9 15:12:18 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 5 minutes 13 seconds
Total wall time used in DALTON: 30 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:12:18 2019
Host name : nazare063.cluster
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