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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-30.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) : Thu Jan 16 08:20:28 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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
----------------------------
17 : 0.00000000 0.00000000 0.08403986 Isotope 1
1 : 0.00000000 0.00000000 -2.91596014 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.9159601395
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0840398605
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.468825 0.000000 1.000000 0.000000
IC 2.468825 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 204704.30 MHz ( 6.828200 cm-1)
@ Nuclear repulsion energy : 5.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -1.48728251 -3.78029483 -12.60970625
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 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: 9 3 3 1
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
-104.884272 -10.684478 -8.072416 -2.428069 -0.677169
-0.313686 -0.222224 -0.172936 -0.020898
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:20:28 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 )
@ 1 -459.994492634 9.79D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003901
@ MULPOP H 0.05; Cl -0.05;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.047559203 2.03D-01 -5.31D-02 5 2 2 0
Virial theorem: -V/T = 2.000207
@ MULPOP H 0.17; Cl -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.051268111 5.77D-02 -3.71D-03 5 2 2 0
Virial theorem: -V/T = 2.000989
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.051665229 1.41D-02 -3.97D-04 5 2 2 0
Virial theorem: -V/T = 2.000769
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.051702431 2.91D-03 -3.72D-05 5 2 2 0
Virial theorem: -V/T = 2.000791
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.051703835 6.52D-04 -1.40D-06 5 2 2 0
Virial theorem: -V/T = 2.000796
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.051703881 5.51D-05 -4.63D-08 5 2 2 0
Virial theorem: -V/T = 2.000798
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.051703882 9.12D-06 -3.98D-10 5 2 2 0
Virial theorem: -V/T = 2.000798
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.051703882 8.84D-07 -9.27D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.051703881889 8.84D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85828997 -10.57532390 -8.04363974 -1.07284567 -0.55701372
0.06311070 0.52928586 0.72219156 0.82510568 0.98621149
1.12807379 2.05868482 3.16670478
2 B1 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
3 B2 -8.04039571 -0.46547220 0.75186293 0.92044499 1.55650783
4 A2 0.98621149
E(LUMO) : 0.06311070 au (symmetry 1)
- E(HOMO) : -0.46547220 au (symmetry 2)
------------------------------------------
gap : 0.52858290 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.051703881889
@ Nuclear repulsion: 5.666666666667
@ Electronic energy: -465.718370548555
@ Final gradient norm: 0.000000883507
Date and time (Linux) : Thu Jan 16 08:20:28 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 0.0002 0.0004 -0.1740 -0.5878 -0.5114 1.9407
2 H :s 0.0000 0.0005 -0.0004 0.0648 0.1149 -0.7832 -2.2416
3 H :pz -0.0000 -0.0001 0.0002 -0.0173 -0.0354 0.0080 0.0340
4 Cl :s -1.0000 -0.0000 -0.0000 0.0007 -0.0009 -0.0093 0.0030
5 Cl :s -0.0001 1.0012 -0.0043 0.0070 0.0005 -0.0508 0.0133
6 Cl :s -0.0008 0.0084 0.0023 -0.9487 0.2118 0.1519 0.0185
7 Cl :s -0.0002 0.0016 -0.0006 -0.0073 0.0746 0.4644 0.1970
8 Cl :pz 0.0000 -0.0049 -1.0001 -0.0022 -0.0054 0.0081 -0.0024
9 Cl :pz -0.0000 -0.0009 -0.0001 0.0359 0.7376 -0.5416 0.1778
10 Cl :pz 0.0000 0.0010 0.0011 -0.0068 -0.0424 -0.4169 -0.1314
11 Cl :dxx 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
12 Cl :dyy 0.0003 -0.0027 -0.0004 0.0015 0.0099 0.0010 -0.0715
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0068 -0.0359 -0.0394 0.1967
Orbital 8 9 10 11 12 13
1 H :s 0.0324 0.3679 0.0000 1.1049 0.4490 0.0896
2 H :s -0.0082 -1.2008 -0.0000 -0.5957 0.3898 -0.2997
3 H :pz 0.1110 -0.1936 -0.0000 -0.2490 1.1937 0.1290
4 Cl :s -0.1154 -0.1486 -0.0000 0.0580 0.0587 0.0069
5 Cl :s -0.7431 -0.9597 -0.0000 0.3802 0.3524 0.6663
6 Cl :s -1.8158 -2.2003 -0.0000 0.8973 0.4943 3.7481
7 Cl :s 2.5961 3.5814 0.0000 -1.3065 -1.5066 0.1699
8 Cl :pz -0.1357 0.1289 0.0000 -0.1001 0.0011 0.0175
9 Cl :pz -1.2820 1.1231 0.0000 -0.8487 0.2834 0.1404
10 Cl :pz 1.4987 -1.6840 -0.0000 1.1137 0.4653 -0.2174
11 Cl :dxx -0.1726 -0.0853 -0.5000 0.2832 0.2953 -1.0341
12 Cl :dyy -0.1726 -0.0853 0.5000 0.2832 0.2953 -1.0341
13 Cl :dzz -0.1193 -0.3608 -0.0000 -0.3749 -0.3154 -1.0526
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0151 0.0586 -0.2850 0.9812
2 Cl :px -0.9999 0.0007 -0.1902 -0.0187 0.0288
3 Cl :px 0.0030 -0.9718 -1.8046 -0.1368 0.1734
4 Cl :px -0.0010 -0.0301 2.0454 0.2113 -0.3379
5 Cl :dxz 0.0002 0.0104 -0.0446 0.9208 0.4098
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0151 0.0586 -0.2850 0.9812
2 Cl :py -0.9999 0.0007 -0.1902 -0.0187 0.0288
3 Cl :py 0.0030 -0.9718 -1.8046 -0.1368 0.1734
4 Cl :py -0.0010 -0.0301 2.0454 0.2113 -0.3379
5 Cl :dyz 0.0002 0.0104 -0.0446 0.9208 0.4098
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:20:28 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2114479908906901
Iter. 1: Coupled cluster CC2 energy : -460.2114383662014916
Iter. 2: Coupled cluster CC2 energy : -460.2121617874291246
Iter. 3: Coupled cluster CC2 energy : -460.2122413562169072
Iter. 4: Coupled cluster CC2 energy : -460.2122357391520495
Iter. 5: Coupled cluster CC2 energy : -460.2122359101720690
Iter. 6: Coupled cluster CC2 energy : -460.2122361866357210
Iter. 7: Coupled cluster CC2 energy : -460.2122361681958864
Iter. 8: Coupled cluster CC2 energy : -460.2122361546486218
Iter. 9: Coupled cluster CC2 energy : -460.2122361545152103
CC2 energy converged to within 0.10D-07 is -460.212236154515
Final 2-norm of the CC vector function: 9.26009382D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0517038819
Total MP2 energy: -460.2114479909
Total CC2 energy: -460.2122361545
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3969905979 10.8026636872
2 0.7309216774 19.8893905917
3 0.8030080311 21.8509600588
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.815245556613718
@@ 1 2 -459.481314477094713
@@ 1 3 -459.409228123384537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6738 %
Double Excitation Contribution : 2.3262 %
||T1||/||T2|| : 6.4798
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 | 33 | | 0.976880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.037874 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.032463 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.062733 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.035795 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.035698 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035527 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197660
Printed all double excitations greater than 0.030504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2997 %
Double Excitation Contribution : 9.7003 %
||T1||/||T2|| : 3.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.923769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.138921 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.102240 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.076095 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067084 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067084 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067084 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.190052
Printed all double excitations greater than 0.062291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1959 %
Double Excitation Contribution : 3.8041 %
||T1||/||T2|| : 5.0286
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 | 34 | | 0.950354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.125403 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.043946 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196159
Printed all double excitations greater than 0.039008
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2277553439 6.1975381695
2 0.6685930535 18.1933424588
3 0.7038407021 19.1524797667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.984480810586660
@@ 1 2 -459.543643101017381
@@ 1 3 -459.508395452442812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6241 %
Double Excitation Contribution (+/-): 0.0971 % / 0.2789 %
||T1||/||T2|| : 16.2790
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 | 33 | | 0.975199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016692 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.016315 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.014636 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015513 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199624
Printed all double excitations greater than 0.012263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8092 %
Double Excitation Contribution (+/-): 0.0944 % / 1.0964 %
||T1||/||T2|| : 9.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.900540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.036390 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022949 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.023701 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.023701 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.027662 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.027662 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.027662 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9039
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4379 %
Double Excitation Contribution (+/-): 0.1386 % / 0.4235 %
||T1||/||T2|| : 13.3001
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 | 34 | | 0.970232 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017653 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019634 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.026426 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015704 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045324403 5.5656108164
2 0.6587595162 17.9257582981
3 0.8209139451 22.3382047623
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.007703714215211
@@ 2 2 -459.553476638284678
@@ 2 3 -459.391322209457940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3138 %
Double Excitation Contribution : 3.6862 %
||T1||/||T2|| : 5.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.973719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.123467 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.040839 |
| 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | 0.038399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9790 %
Double Excitation Contribution : 5.0210 %
||T1||/||T2|| : 4.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.965215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.057353 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.045849 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.144704 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution : 2.2114 %
||T1||/||T2|| : 6.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.982543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.043405 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.034941 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034478 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036196 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030021 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029742
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817888664 4.9467266893
2 0.6447370468 17.5441874956
3 0.7861681421 21.3927233682
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.030447288093455
@@ 2 2 -459.567499107688207
@@ 2 3 -459.426068012418682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1100 %
Double Excitation Contribution (+/-): 0.1650 % / 0.7250 %
||T1||/||T2|| : 10.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.984416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.051515 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.019583 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4322 %
Double Excitation Contribution (+/-): 0.4674 % / 1.1004 %
||T1||/||T2|| : 7.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.025117 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054372 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.068851 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.030340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1458 % / 0.4728 %
||T1||/||T2|| : 12.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.977214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.026512 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016630 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016307 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2045324403 5.5656108164
2 0.6587595162 17.9257582981
3 0.8209139451 22.3382047623
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.007703714215211
@@ 3 2 -459.553476638284678
@@ 3 3 -459.391322209457996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3138 %
Double Excitation Contribution : 3.6862 %
||T1||/||T2|| : 5.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.973719 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.123467 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.040839 |
| 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | 0.038399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9790 %
Double Excitation Contribution : 5.0210 %
||T1||/||T2|| : 4.3493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.965215 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.045849 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.057353 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.144704 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7886 %
Double Excitation Contribution : 2.2114 %
||T1||/||T2|| : 6.6498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.982543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034478 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.043405 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034941 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036196 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030021 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029742
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1817888664 4.9467266893
2 0.6447370468 17.5441874956
3 0.7861681421 21.3927233682
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.030447288093455
@@ 3 2 -459.567499107688207
@@ 3 3 -459.426068012418682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1100 %
Double Excitation Contribution (+/-): 0.1650 % / 0.7250 %
||T1||/||T2|| : 10.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.984416 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.051515 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019583 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4322 %
Double Excitation Contribution (+/-): 0.4674 % / 1.1004 %
||T1||/||T2|| : 7.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972834 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.025117 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054372 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.068851 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.030340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.1458 % / 0.4728 %
||T1||/||T2|| : 12.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.977214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016307 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.026512 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016630 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8506214989 23.1465884230
2 0.8516260555 23.1739237983
3 0.9548203143 25.9819824227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.361614655645838
@@ 4 2 -459.360610099056373
@@ 4 3 -459.257415840258034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4800 %
Double Excitation Contribution : 1.5200 %
||T1||/||T2|| : 8.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701375 |
| 3 2 | 1 2 | 9 | | -0.701375 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031063 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031063 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031063 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3826 %
Double Excitation Contribution : 1.6174 %
||T1||/||T2|| : 7.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701111 |
| 3 2 | 1 2 | 9 | | 0.701111 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031055 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031055 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.035182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2065 %
Double Excitation Contribution : 1.7935 %
||T1||/||T2|| : 7.3997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.699753 |
| 3 2 | 2 2 | 10 | | -0.699753 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.032765 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032765 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032765 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.032765 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.031935 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | 0.031935 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.031935 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | 0.031935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026785
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8125030735 22.1093333053
2 0.8536598224 23.2292654107
3 0.9154889161 24.9117206372
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.399733080994508
@@ 4 2 -459.358576332160339
@@ 4 3 -459.296747238367857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6141 %
Double Excitation Contribution (+/-): 0.0942 % / 0.2917 %
||T1||/||T2|| : 16.0660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.704124 |
| 3 2 | 1 2 | 9 | | 0.704124 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014447 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.012425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.0885 % / 0.3831 %
||T1||/||T2|| : 14.5262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.705126 |
| 3 2 | 1 2 | 9 | | 0.705126 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.017782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5753 %
Double Excitation Contribution (+/-): 0.0912 % / 0.3335 %
||T1||/||T2|| : 15.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700304 |
| 3 2 | 2 2 | 10 | | 0.700304 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015534 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015534 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.015501 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.013882 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.015501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2122361545152103
Iter. 1: Coupled cluster CCSD energy : -460.2245631553170142
Iter. 2: Coupled cluster CCSD energy : -460.2286502760517237
Iter. 3: Coupled cluster CCSD energy : -460.2289025897067063
Iter. 4: Coupled cluster CCSD energy : -460.2289095926977325
Iter. 5: Coupled cluster CCSD energy : -460.2288939416911262
Iter. 6: Coupled cluster CCSD energy : -460.2288953265508553
Iter. 7: Coupled cluster CCSD energy : -460.2288952183624247
Iter. 8: Coupled cluster CCSD energy : -460.2288951598332574
Iter. 9: Coupled cluster CCSD energy : -460.2288951716132033
Iter. 10: Coupled cluster CCSD energy : -460.2288951817064344
Iter. 11: Coupled cluster CCSD energy : -460.2288951820058855
CCSD energy converged to within 0.10D-07 is -460.228895182006
Final 2-norm of the CC vector function: 9.76253397D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0517038819
Total RSTAR energy: -460.2122361545
Total CCSD energy: -460.2288951820
+--------------------------------------------+
! 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: 2705
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 0.3949704830 10.7476935636
2 0.6327529170 17.2180827332
3 0.7384580676 20.0944662001
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.833924699038562
@@ 1 2 -459.596142265052208
@@ 1 3 -459.490437114419024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5334 %
Double Excitation Contribution : 4.4666 %
||T1||/||T2|| : 4.6248
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 | 33 | | 0.964158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.048125 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.123245 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.049000 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.043885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3250 %
Double Excitation Contribution : 39.6750 %
||T1||/||T2|| : 1.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.740673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.150878 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.301860 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.168190 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.265423 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.265423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9120
Printed all single excitations greater than 0.155338
Printed all double excitations greater than 0.125976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4101 %
Double Excitation Contribution : 80.5899 %
||T1||/||T2|| : 0.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.358168 |
| 1 1 | 1 5 | 33 | | 0.139308 |
| 1 1 | 2 5 | 34 | | 0.155683 |
| 1 1 | 6 5 | 38 | | 0.111213 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.366415 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.192884 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.498501 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.498501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.088114
Printed all double excitations greater than 0.179544
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.2292623908 6.2385469997
2 0.6362459204 17.3131321929
3 0.7028284130 19.1249339788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.999632791250747
@@ 1 2 -459.592649261575502
@@ 1 3 -459.526066769042643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4747 %
Double Excitation Contribution (+/-): 0.0995 % / 0.4258 %
||T1||/||T2|| : 13.7615
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 | 33 | | 0.974422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020074 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.021170 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015602 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018897 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3756 %
Double Excitation Contribution (+/-): 0.1038 % / 3.5206 %
||T1||/||T2|| : 5.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.920585 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.078857 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.041330 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.038888 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.038888 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.046432 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.050660 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.050660 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.046432 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.050660 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.050660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0870 %
Double Excitation Contribution (+/-): 0.1297 % / 0.7833 %
||T1||/||T2|| : 10.4176
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 | 34 | | 0.972248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024158 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044152 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021016 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019318 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1960549538 5.3349266754
2 0.6452265071 17.5575063877
3 0.6813693298 18.5410026214
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.032840228159273
@@ 2 2 -459.583668674885985
@@ 2 3 -459.547525852230024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9240 %
Double Excitation Contribution : 8.0760 %
||T1||/||T2|| : 3.3738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.950247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.215681 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.063004 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191754
Printed all double excitations greater than 0.056837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6209 %
Double Excitation Contribution : 28.3791 %
||T1||/||T2|| : 1.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.190215 |
| 1 2 | 2 2 | 25 | | 0.818515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.419277 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109287 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.230067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.169258
Printed all double excitations greater than 0.106544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0504 %
Double Excitation Contribution : 79.9496 %
||T1||/||T2|| : 0.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.160321 |
| 1 2 | 2 2 | 25 | | -0.390057 |
| 1 2 | 6 2 | 29 | | 0.129153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.853464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.089555
Printed all double excitations greater than 0.178829
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.1775220457 4.8306205924
2 0.6162385577 16.7687041574
3 0.6460546248 17.5800406170
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.051373136263066
@@ 2 2 -459.612656624347210
@@ 2 3 -459.582840557171551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2888 %
Double Excitation Contribution (+/-): 0.1253 % / 1.5859 %
||T1||/||T2|| : 7.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.979614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.092403 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.031375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7517 %
Double Excitation Contribution (+/-): 1.6976 % / 52.5507 %
||T1||/||T2|| : 0.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.313771 |
| 1 2 | 2 2 | 25 | | 0.557778 |
| 1 2 | 6 2 | 29 | | 0.159682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.673344 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.166930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.135280
Printed all double excitations greater than 0.147307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3258 %
Double Excitation Contribution (+/-): 0.1249 % / 9.5494 %
||T1||/||T2|| : 3.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.927238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.283148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190080
Printed all double excitations greater than 0.062207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.1960549538 5.3349266754
2 0.6452265071 17.5575063877
3 0.6813693298 18.5410026214
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.032840228159273
@@ 3 2 -459.583668674885985
@@ 3 3 -459.547525852230024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9240 %
Double Excitation Contribution : 8.0760 %
||T1||/||T2|| : 3.3738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.950247 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065861 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.215681 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.063004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.191754
Printed all double excitations greater than 0.056837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6209 %
Double Excitation Contribution : 28.3791 %
||T1||/||T2|| : 1.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.190215 |
| 1 3 | 2 2 | 27 | | 0.818515 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.419277 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109287 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.230067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.169258
Printed all double excitations greater than 0.106544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0504 %
Double Excitation Contribution : 79.9496 %
||T1||/||T2|| : 0.5008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.160321 |
| 1 3 | 2 2 | 27 | | -0.390057 |
| 1 3 | 6 2 | 31 | | 0.129153 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.853464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.089555
Printed all double excitations greater than 0.178829
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.1775220457 4.8306205924
2 0.6162385577 16.7687041574
3 0.6460546248 17.5800406170
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.051373136263066
@@ 3 2 -459.612656624347210
@@ 3 3 -459.582840557171551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2888 %
Double Excitation Contribution (+/-): 0.1253 % / 1.5859 %
||T1||/||T2|| : 7.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.979614 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.092403 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7517 %
Double Excitation Contribution (+/-): 1.6976 % / 52.5507 %
||T1||/||T2|| : 0.9184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.313771 |
| 1 3 | 2 2 | 27 | | 0.557778 |
| 1 3 | 6 2 | 31 | | 0.159682 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.673344 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.166930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.135280
Printed all double excitations greater than 0.147307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3258 %
Double Excitation Contribution (+/-): 0.1249 % / 9.5494 %
||T1||/||T2|| : 3.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.927238 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.283148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190080
Printed all double excitations greater than 0.062207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.6819599396 18.5570739336
2 0.8425035371 22.9256874456
3 0.8459613017 23.0197780070
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.546935242356142
@@ 4 2 -459.386391644931962
@@ 4 3 -459.382933880318603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6206 %
Double Excitation Contribution : 99.3794 %
||T1||/||T2|| : 0.0790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.045206 |
| 2 3 | 2 2 | 16 | | -0.032460 |
| 3 2 | 1 2 | 9 | | -0.045206 |
| 3 2 | 2 2 | 10 | | -0.032460 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.015755
Printed all double excitations greater than 0.199378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8053 %
Double Excitation Contribution : 3.1947 %
||T1||/||T2|| : 5.5047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695638 |
| 3 2 | 1 2 | 9 | | -0.695638 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039176 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039176 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039176 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196779
Printed all double excitations greater than 0.035747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8102 %
Double Excitation Contribution : 3.1898 %
||T1||/||T2|| : 5.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695367 |
| 3 2 | 1 2 | 9 | | 0.695367 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037511 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037511 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.6266168991 17.0511131950
2 0.8072702165 21.9669400218
3 0.8452873759 23.0014395528
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.602278282865427
@@ 4 2 -459.421624965528849
@@ 4 3 -459.383607806129589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5800 %
Double Excitation Contribution (+/-): 0.2892 % / 98.1308 %
||T1||/||T2|| : 0.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.071307 |
| 2 3 | 2 2 | 16 | | 0.052978 |
| 3 2 | 1 2 | 9 | | -0.071307 |
| 3 2 | 2 2 | 10 | | -0.052978 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.941558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.025139
Printed all double excitations greater than 0.198414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2887 %
Double Excitation Contribution (+/-): 0.1003 % / 0.6109 %
||T1||/||T2|| : 11.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703317 |
| 3 2 | 1 2 | 9 | | 0.703317 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018795 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.016867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0452 %
Double Excitation Contribution (+/-): 0.1301 % / 0.8247 %
||T1||/||T2|| : 10.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703428 |
| 3 2 | 1 2 | 9 | | 0.703428 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.020296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019542
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -460.2288951820058855
Iter. 1: Coupled cluster CC3 energy : -460.2317530854573988
Iter. 2: Coupled cluster CC3 energy : -460.2320104552166526
Iter. 3: Coupled cluster CC3 energy : -460.2321468787012009
Iter. 4: Coupled cluster CC3 energy : -460.2321547255472183
Iter. 5: Coupled cluster CC3 energy : -460.2321520298822861
Iter. 6: Coupled cluster CC3 energy : -460.2321512339224796
Iter. 7: Coupled cluster CC3 energy : -460.2321510486390821
Iter. 8: Coupled cluster CC3 energy : -460.2321510528902877
CC3 energy converged to within 0.10D-07 is -460.232151052890
Final 2-norm of the CC vector function: 1.00552301D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0517038819
Total RSTAR energy: -460.2288951820
Total CC3 energy: -460.2321510529
+--------------------------------------------+
! 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: 2705
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= 0.738458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3908970060 10.6368486180
2 0.5874314045 15.9848216438
3 0.6869803219 18.6936854830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.841254046847098
@@ 1 2 -459.644719648430282
@@ 1 3 -459.545170731022552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8149 %
Double Excitation Contribution : 5.1851 %
||T1||/||T2|| : 4.2762
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 | 33 | | 0.960742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055552 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140960 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3130 %
Double Excitation Contribution : 64.6870 %
||T1||/||T2|| : 0.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.557035 |
| 1 1 | 1 5 | 33 | | 0.122787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336540 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.433443 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.433443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9024
Printed all single excitations greater than 0.118850
Printed all double excitations greater than 0.160856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5705 %
Double Excitation Contribution : 65.4295 %
||T1||/||T2|| : 0.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.521323 |
| 1 1 | 1 5 | 33 | | 0.186917 |
| 1 1 | 6 5 | 38 | | 0.119177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.437306 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.219261 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.388469 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.388469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.117593
Printed all double excitations greater than 0.161777
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= 0.686980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391026 10.640348
2 0.588799 16.022026
3 0.688057 18.722978
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= 0.688057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391023 10.640286
2 0.588776 16.021417
3 0.688038 18.722470
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.544112937023385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8306 %
Double Excitation Contribution : 5.1694 %
||T1||/||T2|| : 4.2831
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 | 33 | | 0.960819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055361 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.140594 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194762
Printed all double excitations greater than 0.045472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9139 %
Double Excitation Contribution : 64.0861 %
||T1||/||T2|| : 0.7486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.561982 |
| 1 1 | 1 5 | 33 | | 0.123141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.336758 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.429451 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.429451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9018
Printed all single excitations greater than 0.119856
Printed all double excitations greater than 0.160108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2790 %
Double Excitation Contribution : 65.7210 %
||T1||/||T2|| : 0.7222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.519075 |
| 1 1 | 1 5 | 33 | | 0.185651 |
| 1 1 | 6 5 | 38 | | 0.118830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.434810 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.218473 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.391621 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.391621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.117096
Printed all double excitations greater than 0.162137
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= 0.588776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391256 10.646605
2 0.591192 16.087151
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= 0.591192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391251 10.646478
2 0.591153 16.086087
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.640998211060037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8584 %
Double Excitation Contribution : 5.1416 %
||T1||/||T2|| : 4.2952
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 | 33 | | 0.960952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.055002 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.139958 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0066 %
Double Excitation Contribution : 62.9934 %
||T1||/||T2|| : 0.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.570881 |
| 1 1 | 1 5 | 33 | | 0.123739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.337118 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.422168 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.422168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.121666
Printed all double excitations greater than 0.158737
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391675 10.658007
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391674 10.657988
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.840477181124243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9093 %
Double Excitation Contribution : 5.0907 %
||T1||/||T2|| : 4.3178
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 | 33 | | 0.961199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.054438 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.138724 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.051372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045125
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.702828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2294873186 6.2446675985
2 0.6316598535 17.1883389645
3 0.7016019140 19.0915592451
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.002663734263251
@@ 1 2 -459.600491199355986
@@ 1 3 -459.530549138862341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4349 %
Double Excitation Contribution (+/-): 0.1037 % / 0.4614 %
||T1||/||T2|| : 13.2651
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 | 33 | | 0.974491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5990 %
Double Excitation Contribution (+/-): 0.1230 % / 4.2780 %
||T1||/||T2|| : 4.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.917810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9573 %
Double Excitation Contribution (+/-): 0.1454 % / 0.8973 %
||T1||/||T2|| : 9.7421
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 | 34 | | 0.971145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026820 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049846 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
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= 0.701602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229488 6.244675
2 0.631659 17.188323
3 0.701602 19.091572
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 -459.530548659289877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4349 %
Double Excitation Contribution (+/-): 0.1037 % / 0.4614 %
||T1||/||T2|| : 13.2651
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 | 33 | | 0.974491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022231 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022453 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016039 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019526 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5990 %
Double Excitation Contribution (+/-): 0.1230 % / 4.2780 %
||T1||/||T2|| : 4.6607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.917811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.092316 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046397 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042278 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042278 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048335 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055857 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055857 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048335 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055857 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.195549
Printed all double excitations greater than 0.041957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9574 %
Double Excitation Contribution (+/-): 0.1454 % / 0.8973 %
||T1||/||T2|| : 9.7422
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 | 34 | | 0.971146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026821 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.049845 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | 0.021785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020422
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= 0.631659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229525 6.245702
2 0.631843 17.193335
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= 0.631843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229525 6.245701
2 0.631844 17.193337
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.600307530330610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4359 %
Double Excitation Contribution (+/-): 0.1036 % / 0.4605 %
||T1||/||T2|| : 13.2772
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 | 33 | | 0.974490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022168 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022422 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016028 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019511 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6243 %
Double Excitation Contribution (+/-): 0.1224 % / 4.2533 %
||T1||/||T2|| : 4.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 25 | | 0.917884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.091829 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046242 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.042187 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.042187 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048288 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.055718 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.055718 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048288 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.055718 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.055718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041836
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229722 6.251041
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229721 6.251040
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.002429559122049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4412 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4558 %
||T1||/||T2|| : 13.3397
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 | 33 | | 0.974479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021853 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.022264 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015973 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019439 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.681369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907330738 5.1901109514
2 0.6129451472 16.6790859000
3 0.6520642454 17.7435707113
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.041417979139965
@@ 2 2 -459.619205905695026
@@ 2 3 -459.580086807483326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0039 %
Double Excitation Contribution : 9.9961 %
||T1||/||T2|| : 3.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.939760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.250199 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068577 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189741
Printed all double excitations greater than 0.063233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9381 %
Double Excitation Contribution : 84.0619 %
||T1||/||T2|| : 0.4354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.259283 |
| 1 2 | 2 2 | 25 | | 0.280664 |
| 1 2 | 6 2 | 29 | | 0.094598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.858302 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.079845
Printed all double excitations greater than 0.183371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0690 %
Double Excitation Contribution : 19.9310 %
||T1||/||T2|| : 2.0043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | -0.888003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.357414 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.148197 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.178963
Printed all double excitations greater than 0.089288
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= 0.652064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190806 5.192091
2 0.613538 16.695226
3 0.652207 17.747464
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= 0.652207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190806 5.192082
2 0.613535 16.695149
3 0.652207 17.747450
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.579944248874142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0305 %
Double Excitation Contribution : 9.9695 %
||T1||/||T2|| : 3.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.939907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249728 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068520 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189769
Printed all double excitations greater than 0.063149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2032 %
Double Excitation Contribution : 83.7968 %
||T1||/||T2|| : 0.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.259118 |
| 1 2 | 2 2 | 25 | | 0.285511 |
| 1 2 | 6 2 | 29 | | 0.094422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.856468 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.207866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.080506
Printed all double excitations greater than 0.183081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7183 %
Double Excitation Contribution : 20.2817 %
||T1||/||T2|| : 1.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | -0.886006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.363137 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.146111 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.104352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.178570
Printed all double excitations greater than 0.090071
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= 0.613535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190900 5.194652
2 0.614294 16.715780
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= 0.614294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190898 5.194607
2 0.614279 16.715384
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.617871973574722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0644 %
Double Excitation Contribution : 9.9356 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.940094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.249138 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.068444 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189805
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5583 %
Double Excitation Contribution : 83.4417 %
||T1||/||T2|| : 0.4455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.258908 |
| 1 2 | 2 2 | 25 | | 0.291857 |
| 1 2 | 6 2 | 29 | | 0.094183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.854021 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.208921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.081384
Printed all double excitations greater than 0.182693
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191804 5.219259
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191803 5.219215
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.040348438139802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3685 %
Double Excitation Contribution : 9.6315 %
||T1||/||T2|| : 3.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.941768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.243779 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.067727 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.069327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.190125
Printed all double excitations greater than 0.062069
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.646055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738665825 4.7311503776
2 0.5639909297 15.3469738777
3 0.6379126945 17.3584874237
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.058284470394824
@@ 2 2 -459.668160123236532
@@ 2 3 -459.594238358344228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8923 %
Double Excitation Contribution (+/-): 0.1356 % / 1.9721 %
||T1||/||T2|| : 6.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108316 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5614 %
Double Excitation Contribution (+/-): 1.7497 % / 75.6889 %
||T1||/||T2|| : 0.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.365815 |
| 1 2 | 2 2 | 25 | | 0.190542 |
| 1 2 | 3 2 | 26 | | -0.113182 |
| 1 2 | 6 2 | 29 | | 0.197366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.094998
Printed all double excitations greater than 0.175998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7560 %
Double Excitation Contribution (+/-): 0.3797 % / 2.8644 %
||T1||/||T2|| : 5.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.965517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.093850 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049098 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098486 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
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= 0.637913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173877 4.731426
2 0.564177 15.352048
3 0.637926 17.358853
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.594224926816594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8937 %
Double Excitation Contribution (+/-): 0.1355 % / 1.9707 %
||T1||/||T2|| : 6.8174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.108253 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5777 %
Double Excitation Contribution (+/-): 1.7506 % / 75.6716 %
||T1||/||T2|| : 0.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.365714 |
| 1 2 | 2 2 | 25 | | 0.191135 |
| 1 2 | 3 2 | 26 | | -0.113204 |
| 1 2 | 6 2 | 29 | | 0.197377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.827310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.095032
Printed all double excitations greater than 0.175980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7546 %
Double Excitation Contribution (+/-): 0.3786 % / 2.8668 %
||T1||/||T2|| : 5.4601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.965519 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.094111 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.049011 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.098371 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.045438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036030
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= 0.564177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174012 4.735108
2 0.565803 15.396277
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= 0.565803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174010 4.735066
2 0.565771 15.395409
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.666380167440025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution (+/-): 0.1352 % / 1.9572 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.107710 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.034168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7422 %
Double Excitation Contribution (+/-): 1.7582 % / 75.4996 %
||T1||/||T2|| : 0.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.364931 |
| 1 2 | 2 2 | 25 | | 0.196585 |
| 1 2 | 3 2 | 26 | | -0.113205 |
| 1 2 | 6 2 | 29 | | 0.197561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.825949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.095378
Printed all double excitations greater than 0.175793
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174626 4.751806
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174625 4.751801
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 -460.057525575973784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9674 %
Double Excitation Contribution (+/-): 0.1335 % / 1.8990 %
||T1||/||T2|| : 6.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.977629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.105365 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.033827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028514
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.681369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907330738 5.1901109514
2 0.6129451472 16.6790859000
3 0.6520642454 17.7435707113
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.041417979139965
@@ 3 2 -459.619205905695026
@@ 3 3 -459.580086807483326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0039 %
Double Excitation Contribution : 9.9961 %
||T1||/||T2|| : 3.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.939760 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069911 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.250199 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189741
Printed all double excitations greater than 0.063233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9381 %
Double Excitation Contribution : 84.0619 %
||T1||/||T2|| : 0.4354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.259283 |
| 1 3 | 2 2 | 27 | | 0.280664 |
| 1 3 | 6 2 | 31 | | 0.094598 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.858302 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.079845
Printed all double excitations greater than 0.183371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0690 %
Double Excitation Contribution : 19.9310 %
||T1||/||T2|| : 2.0043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | -0.888003 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.357414 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.148197 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.178963
Printed all double excitations greater than 0.089288
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= 0.652064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190806 5.192091
2 0.613538 16.695226
3 0.652207 17.747464
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= 0.652207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190806 5.192082
2 0.613535 16.695149
3 0.652207 17.747450
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.579944248874142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0305 %
Double Excitation Contribution : 9.9695 %
||T1||/||T2|| : 3.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.939907 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069878 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249728 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189769
Printed all double excitations greater than 0.063149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2032 %
Double Excitation Contribution : 83.7968 %
||T1||/||T2|| : 0.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.259118 |
| 1 3 | 2 2 | 27 | | 0.285511 |
| 1 3 | 6 2 | 31 | | 0.094422 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.856468 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.207866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.080506
Printed all double excitations greater than 0.183081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7183 %
Double Excitation Contribution : 20.2817 %
||T1||/||T2|| : 1.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | -0.886006 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.363137 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.146111 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.104352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.178570
Printed all double excitations greater than 0.090071
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= 0.613535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190900 5.194652
2 0.614294 16.715780
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= 0.614294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190898 5.194607
2 0.614279 16.715384
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.617871973574722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0644 %
Double Excitation Contribution : 9.9356 %
||T1||/||T2|| : 3.0108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.940094 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069827 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.249138 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.068444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.189805
Printed all double excitations greater than 0.063042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5583 %
Double Excitation Contribution : 83.4417 %
||T1||/||T2|| : 0.4455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.258908 |
| 1 3 | 2 2 | 27 | | 0.291857 |
| 1 3 | 6 2 | 31 | | 0.094183 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.854021 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.208921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.081384
Printed all double excitations greater than 0.182693
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191804 5.219259
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191803 5.219215
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.040348438139802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3685 %
Double Excitation Contribution : 9.6315 %
||T1||/||T2|| : 3.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.941768 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.069327 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.243779 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.067727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.190125
Printed all double excitations greater than 0.062069
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.646055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1738665825 4.7311503776
2 0.5639909297 15.3469738777
3 0.6379126945 17.3584874237
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.058284470394824
@@ 3 2 -459.668160123236476
@@ 3 3 -459.594238358344171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8923 %
Double Excitation Contribution (+/-): 0.1356 % / 1.9721 %
||T1||/||T2|| : 6.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977157 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108316 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5614 %
Double Excitation Contribution (+/-): 1.7497 % / 75.6889 %
||T1||/||T2|| : 0.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.365815 |
| 1 3 | 2 2 | 27 | | 0.190542 |
| 1 3 | 3 2 | 28 | | -0.113182 |
| 1 3 | 6 2 | 31 | | 0.197366 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.094998
Printed all double excitations greater than 0.175998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7560 %
Double Excitation Contribution (+/-): 0.3797 % / 2.8644 %
||T1||/||T2|| : 5.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.965517 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.093850 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049098 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098486 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036022
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= 0.637913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173877 4.731426
2 0.564177 15.352048
3 0.637926 17.358853
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.594224926816594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8937 %
Double Excitation Contribution (+/-): 0.1355 % / 1.9707 %
||T1||/||T2|| : 6.8174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977166 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.108253 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5777 %
Double Excitation Contribution (+/-): 1.7506 % / 75.6716 %
||T1||/||T2|| : 0.5400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.365714 |
| 1 3 | 2 2 | 27 | | 0.191135 |
| 1 3 | 3 2 | 28 | | -0.113204 |
| 1 3 | 6 2 | 31 | | 0.197377 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.827310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.095032
Printed all double excitations greater than 0.175980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7546 %
Double Excitation Contribution (+/-): 0.3786 % / 2.8668 %
||T1||/||T2|| : 5.4601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.965519 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.094111 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.049011 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.098371 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.045438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036030
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= 0.564177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174012 4.735108
2 0.565803 15.396277
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= 0.565803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174010 4.735066
2 0.565771 15.395409
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.666380167440025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution (+/-): 0.1352 % / 1.9572 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977255 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.107710 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7422 %
Double Excitation Contribution (+/-): 1.7582 % / 75.4996 %
||T1||/||T2|| : 0.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.364931 |
| 1 3 | 2 2 | 27 | | 0.196585 |
| 1 3 | 3 2 | 28 | | -0.113205 |
| 1 3 | 6 2 | 31 | | 0.197561 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.825949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.095378
Printed all double excitations greater than 0.175793
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174626 4.751806
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174625 4.751801
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 -460.057525575973784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9674 %
Double Excitation Contribution (+/-): 0.1335 % / 1.8990 %
||T1||/||T2|| : 6.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.977629 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.105365 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028514
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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= 0.845961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5796368659 15.7727214600
2 0.8400241226 22.8582191461
3 0.8432151653 22.9450518351
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.652514186999724
@@ 4 2 -459.392126930276902
@@ 4 3 -459.388935887575371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2081 %
Double Excitation Contribution : 99.7919 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.021703 |
| 2 3 | 2 2 | 16 | | -0.023796 |
| 3 2 | 1 2 | 9 | | -0.021703 |
| 3 2 | 2 2 | 10 | | -0.023796 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.009124
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5463 %
Double Excitation Contribution : 3.4537 %
||T1||/||T2|| : 5.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694731 |
| 3 2 | 1 2 | 9 | | -0.694731 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6376 %
Double Excitation Contribution : 3.3624 %
||T1||/||T2|| : 5.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694854 |
| 3 2 | 1 2 | 9 | | 0.694854 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036674
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= 0.843215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579785 15.776757
2 0.840027 22.858284
3 0.843218 22.945133
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.388932904409103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2084 %
Double Excitation Contribution : 99.7916 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.021728 |
| 2 3 | 2 2 | 16 | | -0.023801 |
| 3 2 | 1 2 | 9 | | -0.021728 |
| 3 2 | 2 2 | 10 | | -0.023801 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.009130
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5463 %
Double Excitation Contribution : 3.4537 %
||T1||/||T2|| : 5.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694731 |
| 3 2 | 1 2 | 9 | | -0.694731 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6375 %
Double Excitation Contribution : 3.3625 %
||T1||/||T2|| : 5.3610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694854 |
| 3 2 | 1 2 | 9 | | 0.694854 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038187 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196609
Printed all double excitations greater than 0.036674
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= 0.840027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579956 15.781419
2 0.840029 22.858359
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.392121785660834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2086 %
Double Excitation Contribution : 99.7914 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.021746 |
| 2 3 | 2 2 | 16 | | -0.023812 |
| 3 2 | 1 2 | 9 | | -0.021746 |
| 3 2 | 2 2 | 10 | | -0.023812 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.963896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.009135
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5463 %
Double Excitation Contribution : 3.4537 %
||T1||/||T2|| : 5.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.694731 |
| 3 2 | 1 2 | 9 | | -0.694731 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039783 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039783 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039783 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037168
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.592098 16.111794
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.592098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591601 16.098270
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591621 16.098828
Converged root to diff. -0.000021 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.640529994147869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2341 %
Double Excitation Contribution : 99.7659 %
||T1||/||T2|| : 0.0484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.023769 |
| 2 3 | 2 2 | 16 | | -0.024532 |
| 3 2 | 1 2 | 9 | | -0.023769 |
| 3 2 | 2 2 | 10 | | -0.024532 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.961847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.009676
Printed all double excitations greater than 0.199766
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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= 0.845287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5232620066 14.2386835042
2 0.8046736447 21.8962837096
3 0.8426580218 22.9298911878
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.708889046284412
@@ 4 2 -459.427477408189873
@@ 4 3 -459.389493031127643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5419 %
Double Excitation Contribution (+/-): 0.2120 % / 99.2461 %
||T1||/||T2|| : 0.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.034998 |
| 2 3 | 2 2 | 16 | | 0.038465 |
| 3 2 | 1 2 | 9 | | -0.034998 |
| 3 2 | 2 2 | 10 | | -0.038465 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.014722
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2114 %
Double Excitation Contribution (+/-): 0.1047 % / 0.6839 %
||T1||/||T2|| : 11.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703085 |
| 3 2 | 1 2 | 9 | | 0.703085 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.1863 % / 0.8949 %
||T1||/||T2|| : 9.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703080 |
| 3 2 | 1 2 | 9 | | 0.703080 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020796
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= 0.842658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523409 14.242677
2 0.804675 21.896332
3 0.842660 22.929945
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.389491044922465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5426 %
Double Excitation Contribution (+/-): 0.2121 % / 99.2453 %
||T1||/||T2|| : 0.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.035037 |
| 2 3 | 2 2 | 16 | | 0.038476 |
| 3 2 | 1 2 | 9 | | -0.035037 |
| 3 2 | 2 2 | 10 | | -0.038476 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.014732
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2114 %
Double Excitation Contribution (+/-): 0.1047 % / 0.6839 %
||T1||/||T2|| : 11.2165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703085 |
| 3 2 | 1 2 | 9 | | 0.703085 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019107 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.1863 % / 0.8949 %
||T1||/||T2|| : 9.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.703080 |
| 3 2 | 1 2 | 9 | | 0.703080 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.021453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020796
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= 0.804675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525481 14.299054
2 0.804714 21.897381
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.427437093551475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5531 %
Double Excitation Contribution (+/-): 0.2137 % / 99.2333 %
||T1||/||T2|| : 0.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.035548 |
| 2 3 | 2 2 | 16 | | 0.038688 |
| 3 2 | 1 2 | 9 | | -0.035548 |
| 3 2 | 2 2 | 10 | | -0.038688 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.961486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.014874
Printed all double excitations greater than 0.199446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2122 %
Double Excitation Contribution (+/-): 0.1046 % / 0.6832 %
||T1||/||T2|| : 11.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.703088 |
| 3 2 | 1 2 | 9 | | 0.703088 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.019101 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.019101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017752
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538326 14.648600
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537813 14.634643
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537834 14.635200
Converged root to diff. -0.000020 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.694317335128233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6249 %
Double Excitation Contribution (+/-): 0.2224 % / 99.1528 %
||T1||/||T2|| : 0.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.039071 |
| 2 3 | 2 2 | 16 | | 0.039908 |
| 3 2 | 1 2 | 9 | | -0.039071 |
| 3 2 | 2 2 | 10 | | -0.039908 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.959051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.015810
Printed all double excitations greater than 0.199374
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0517038819
Total MP2 energy: -460.2114479909
Total CC2 energy: -460.2122361545
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3969906 | 10.80266 | 87129.364 | 97.67 |
| ^1A1 | 2 | 0.7309217 | 19.88939 | 160418.764 | 90.30 |
| ^1A1 | 3 | 0.8030080 | 21.85096 | 176239.890 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2277553 | 6.19754 | 49986.520 | 99.62 |
| ^3A1 | 2 | 0.6685931 | 18.19334 | 146739.213 | 98.81 |
| ^3A1 | 3 | 0.7038407 | 19.15248 | 154475.177 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 |
| ^1B1 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 |
| ^1B1 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 |
| ^3B1 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 |
| ^3B1 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2045324 | 5.56561 | 44889.682 | 96.31 |
| ^1B2 | 2 | 0.6587595 | 17.92576 | 144581.001 | 94.98 |
| ^1B2 | 3 | 0.8209139 | 22.33820 | 180169.784 | 97.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1817889 | 4.94673 | 39898.044 | 99.11 |
| ^3B2 | 2 | 0.6447370 | 17.54419 | 141503.424 | 98.43 |
| ^3B2 | 3 | 0.7861681 | 21.39272 | 172543.962 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8506215 | 23.14659 | 186689.838 | 98.48 |
| ^1A2 | 2 | 0.8516261 | 23.17392 | 186910.313 | 98.38 |
| ^1A2 | 3 | 0.9548203 | 25.98198 | 209558.835 | 98.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8125031 | 22.10933 | 178323.811 | 99.61 |
| ^3A2 | 2 | 0.8536598 | 23.22927 | 187356.673 | 99.53 |
| ^3A2 | 3 | 0.9154889 | 24.91172 | 200926.591 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8152455566
2 ^1A1 -459.4813144771
3 ^1A1 -459.4092281234
1 ^3A1 -459.9844808106
2 ^3A1 -459.5436431010
3 ^3A1 -459.5083954524
1 ^1B1 -460.0077037142
2 ^1B1 -459.5534766383
3 ^1B1 -459.3913222095
1 ^3B1 -460.0304472881
2 ^3B1 -459.5674991077
3 ^3B1 -459.4260680124
1 ^1B2 -460.0077037142
2 ^1B2 -459.5534766383
3 ^1B2 -459.3913222095
1 ^3B2 -460.0304472881
2 ^3B2 -459.5674991077
3 ^3B2 -459.4260680124
1 ^1A2 -459.3616146556
2 ^1A2 -459.3606100991
3 ^1A2 -459.2574158403
1 ^3A2 -459.3997330810
2 ^3A2 -459.3585763322
3 ^3A2 -459.2967472384
Total SCF energy: -460.0517038819
Total RSTAR energy: -460.2122361545
Total CCSD energy: -460.2288951820
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3949705 | 10.74769 | 86686.000 | 95.53 |
| ^1A1 | 2 | 0.6327529 | 17.21808 | 138873.212 | 60.32 |
| ^1A1 | 3 | 0.7384581 | 20.09447 | 162072.811 | 19.41 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2292624 | 6.23855 | 50317.278 | 99.47 |
| ^3A1 | 2 | 0.6362459 | 17.31313 | 139639.838 | 96.38 |
| ^3A1 | 3 | 0.7028284 | 19.12493 | 154253.005 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 |
| ^1B1 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 |
| ^1B1 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 |
| ^3B1 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 |
| ^3B1 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1960550 | 5.33493 | 43029.088 | 91.92 |
| ^1B2 | 2 | 0.6452265 | 17.55751 | 141610.848 | 71.62 |
| ^1B2 | 3 | 0.6813693 | 18.54100 | 149543.281 | 20.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1775220 | 4.83062 | 38961.585 | 98.29 |
| ^3B2 | 2 | 0.6162386 | 16.76870 | 135248.729 | 45.75 |
| ^3B2 | 3 | 0.6460546 | 17.58004 | 141792.599 | 90.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6819599 | 18.55707 | 149672.905 | 0.62 |
| ^1A2 | 2 | 0.8425035 | 22.92569 | 184908.152 | 96.81 |
| ^1A2 | 3 | 0.8459613 | 23.01978 | 185667.043 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6266169 | 17.05111 | 137526.512 | 1.58 |
| ^3A2 | 2 | 0.8072702 | 21.96694 | 177175.332 | 99.29 |
| ^3A2 | 3 | 0.8452874 | 23.00144 | 185519.134 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8339246990
2 ^1A1 -459.5961422651
3 ^1A1 -459.4904371144
1 ^3A1 -459.9996327913
2 ^3A1 -459.5926492616
3 ^3A1 -459.5260667690
1 ^1B1 -460.0328402282
2 ^1B1 -459.5836686749
3 ^1B1 -459.5475258522
1 ^3B1 -460.0513731363
2 ^3B1 -459.6126566243
3 ^3B1 -459.5828405572
1 ^1B2 -460.0328402282
2 ^1B2 -459.5836686749
3 ^1B2 -459.5475258522
1 ^3B2 -460.0513731363
2 ^3B2 -459.6126566243
3 ^3B2 -459.5828405572
1 ^1A2 -459.5469352424
2 ^1A2 -459.3863916449
3 ^1A2 -459.3829338803
1 ^3A2 -459.6022782829
2 ^3A2 -459.4216249655
3 ^3A2 -459.3836078061
Total SCF energy: -460.0517038819
Total RSTAR energy: -460.2288951820
Total CC3 energy: -460.2321510529
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3916739 | 10.65799 | 85962.478 | 94.91 |
| ^1A1 | 2 | 0.5911528 | 16.08609 | 129743.051 | 37.01 |
| ^1A1 | 3 | 0.6880381 | 18.72247 | 151006.910 | 34.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2297215 | 6.25104 | 50418.040 | 99.44 |
| ^3A1 | 2 | 0.6318435 | 17.19334 | 138673.623 | 95.62 |
| ^3A1 | 3 | 0.7016024 | 19.09157 | 153983.925 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 |
| ^1B1 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 |
| ^1B1 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 |
| ^3B1 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 |
| ^3B1 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1918026 | 5.21921 | 42095.808 | 90.37 |
| ^1B2 | 2 | 0.6142791 | 16.71538 | 134818.673 | 16.56 |
| ^1B2 | 3 | 0.6522068 | 17.74745 | 143142.847 | 79.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1746255 | 4.75180 | 38325.862 | 97.97 |
| ^3B2 | 2 | 0.5657709 | 15.39541 | 124172.355 | 22.74 |
| ^3B2 | 3 | 0.6379261 | 17.35885 | 140008.600 | 96.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5916211 | 16.09883 | 129845.813 | 0.23 |
| ^1A2 | 2 | 0.8400293 | 22.85836 | 184365.112 | 96.55 |
| ^1A2 | 3 | 0.8432181 | 22.94513 | 185064.991 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5378337 | 14.63520 | 118040.856 | 0.62 |
| ^3A2 | 2 | 0.8047140 | 21.89738 | 176614.298 | 99.21 |
| ^3A2 | 3 | 0.8426600 | 22.92995 | 184942.493 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8404771811
2 ^1A1 -459.6409982111
3 ^1A1 -459.5441129370
1 ^3A1 -460.0024295591
2 ^3A1 -459.6003075303
3 ^3A1 -459.5305486593
1 ^1B1 -460.0403484381
2 ^1B1 -459.6178719736
3 ^1B1 -459.5799442489
1 ^3B1 -460.0575255760
2 ^3B1 -459.6663801674
3 ^3B1 -459.5942249268
1 ^1B2 -460.0403484381
2 ^1B2 -459.6178719736
3 ^1B2 -459.5799442489
1 ^3B2 -460.0575255760
2 ^3B2 -459.6663801674
3 ^3B2 -459.5942249268
1 ^1A2 -459.6405299941
2 ^1A2 -459.3921217857
3 ^1A2 -459.3889329044
1 ^3A2 -459.6943173351
2 ^3A2 -459.4274370936
3 ^3A2 -459.3894910449
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 415.814 126.002
Date and time (Linux) : Thu Jan 16 08:22:34 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 56 seconds
Total wall time used in DALTON: 2 minutes 6 seconds
Date and time (Linux) : Thu Jan 16 08:22:34 2020
Host name : nazare094.cluster
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