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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-35.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 08:22:59 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 3.500
*******************************************************************
*********** 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 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 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 -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 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 -1.73516293 -4.41034397 -14.71132396
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
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
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 08:22:59 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 -459.944578427 9.61D-01 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003951
@ MULPOP H 0.03; Cl -0.03;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.995297612 2.04D-01 -5.07D-02 5 2 2 0
Virial theorem: -V/T = 2.000234
@ MULPOP H 0.20; Cl -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.998683552 5.99D-02 -3.39D-03 5 2 2 0
Virial theorem: -V/T = 2.001203
@ MULPOP H 0.21; Cl -0.21;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.999023961 1.08D-02 -3.40D-04 5 2 2 0
Virial theorem: -V/T = 2.000944
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 5 -459.999045127 2.74D-03 -2.12D-05 5 2 2 0
Virial theorem: -V/T = 2.000957
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 6 -459.999046320 5.56D-04 -1.19D-06 5 2 2 0
Virial theorem: -V/T = 2.000966
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 7 -459.999046356 4.68D-05 -3.63D-08 5 2 2 0
Virial theorem: -V/T = 2.000967
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 8 -459.999046356 8.44D-06 -2.40D-10 5 2 2 0
Virial theorem: -V/T = 2.000966
@ MULPOP H 0.24; Cl -0.24;
-----------------------------------------------------------------------------
@ 9 -459.999046356 7.82D-07 -7.62D-12 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.999046356190 7.82D-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 -104.86266604 -10.57790871 -8.04616688 -1.05683797 -0.50964339
-0.00299670 0.56142373 0.72523839 0.82821289 0.98942688
0.99310919 1.86416374 3.13244017
2 B1 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
3 B2 -8.04271622 -0.46199601 0.75262750 0.95694348 1.47535945
4 A2 0.98942688
E(LUMO) : -0.00299670 au (symmetry 1)
- E(HOMO) : -0.46199601 au (symmetry 3)
------------------------------------------
gap : 0.45899931 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.999046356190
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.856189213333
@ Final gradient norm: 0.000000782157
Date and time (Linux) : Thu Jan 16 08:22:59 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 -0.0001 0.1072 0.5407 0.5837 2.0603
2 H :s -0.0000 -0.0004 0.0003 -0.0307 -0.0374 0.5035 -2.4327
3 H :pz 0.0000 -0.0001 -0.0001 0.0105 0.0308 -0.0136 0.0555
4 Cl :s 1.0000 0.0001 0.0000 -0.0011 -0.0011 0.0046 -0.0012
5 Cl :s 0.0001 -1.0012 0.0039 -0.0083 -0.0123 0.0233 -0.0101
6 Cl :s 0.0008 -0.0081 -0.0019 0.9619 -0.1797 -0.1480 0.0203
7 Cl :s 0.0002 -0.0019 0.0005 0.0200 -0.0169 -0.2336 0.2387
8 Cl :pz -0.0000 0.0043 1.0001 0.0016 0.0057 -0.0076 0.0247
9 Cl :pz 0.0000 0.0008 0.0002 -0.0080 -0.7121 0.5848 0.3426
10 Cl :pz -0.0000 -0.0008 -0.0012 -0.0046 -0.0003 0.2773 -0.4998
11 Cl :dxx -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
12 Cl :dyy -0.0003 0.0027 0.0003 -0.0015 -0.0100 -0.0028 -0.0491
13 Cl :dzz -0.0003 0.0027 0.0002 0.0036 0.0311 0.0287 0.1328
Orbital 8 9 10 11 12 13
1 H :s -0.2501 0.0422 -0.0000 -0.8417 0.0667 -0.0031
2 H :s 0.3814 -0.5837 -0.0000 0.5096 0.5120 -0.2118
3 H :pz -0.0915 -0.1560 -0.0000 0.2964 1.0752 -0.0037
4 Cl :s 0.1446 -0.1084 -0.0000 -0.0385 0.0632 0.0069
5 Cl :s 0.9327 -0.6953 -0.0000 -0.2598 0.3955 0.6626
6 Cl :s 2.2563 -1.5942 -0.0000 -0.6697 0.7317 3.7386
7 Cl :s -3.2955 2.5320 0.0000 0.8516 -1.5163 0.1460
8 Cl :pz 0.1023 0.1493 0.0000 0.0993 -0.0499 0.0143
9 Cl :pz 0.9664 1.3215 -0.0000 0.9360 -0.1896 0.0929
10 Cl :pz -1.0645 -1.7485 -0.0000 -1.0657 0.7220 -0.1978
11 Cl :dxx 0.2100 -0.0050 -0.5000 -0.2366 0.2509 -1.0423
12 Cl :dyy 0.2100 -0.0050 0.5000 -0.2366 0.2509 -1.0423
13 Cl :dzz 0.1390 -0.4136 -0.0000 0.3793 -0.2248 -1.0126
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 -0.0096 0.0797 -0.2003 0.9851
2 Cl :px -0.9999 0.0004 -0.1898 -0.0149 0.0315
3 Cl :px 0.0032 -0.9752 -1.7975 -0.1213 0.2319
4 Cl :px -0.0012 -0.0276 2.0420 0.1631 -0.3458
5 Cl :dxz 0.0002 0.0066 -0.0396 0.9678 0.2541
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 -0.0096 0.0797 -0.2003 0.9851
2 Cl :py -0.9999 0.0004 -0.1898 -0.0149 0.0315
3 Cl :py 0.0032 -0.9752 -1.7975 -0.1213 0.2319
4 Cl :py -0.0012 -0.0276 2.0420 0.1631 -0.3458
5 Cl :dyz 0.0002 0.0066 -0.0396 0.9678 0.2541
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 08:22:59 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 : -460.1634416640580412
Iter. 1: Coupled cluster CC2 energy : -460.1634150434500725
Iter. 2: Coupled cluster CC2 energy : -460.1646113101181186
Iter. 3: Coupled cluster CC2 energy : -460.1648349523425736
Iter. 4: Coupled cluster CC2 energy : -460.1648167518807213
Iter. 5: Coupled cluster CC2 energy : -460.1648167089919070
Iter. 6: Coupled cluster CC2 energy : -460.1648171617673597
Iter. 7: Coupled cluster CC2 energy : -460.1648171741053943
Iter. 8: Coupled cluster CC2 energy : -460.1648171643291789
CC2 energy converged to within 0.10D-07 is -460.164817164329
Final 2-norm of the CC vector function: 8.90175994D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total MP2 energy: -460.1634416641
Total CC2 energy: -460.1648171643
+--------------------------------------------+
! 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 0.3329230759 9.0592977295
2 0.6513319677 17.7236444203
3 0.7888177268 21.4648222360
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.831894088470619
@@ 1 2 -459.513485196668000
@@ 1 3 -459.375999437515418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5235 %
Double Excitation Contribution : 2.4765 %
||T1||/||T2|| : 6.2753
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 | | 0.977230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.038874 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.077327 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.049416 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.033705 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.033705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8684 %
Double Excitation Contribution : 12.1316 %
||T1||/||T2|| : 2.6913
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 | | 0.916219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.200788 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.130802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.187476
Printed all double excitations greater than 0.069661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7764 %
Double Excitation Contribution : 7.2236 %
||T1||/||T2|| : 3.5838
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 | | -0.947234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.085577 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.209112 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056600 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.059520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192641
Printed all double excitations greater than 0.053754
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269837543 3.4554037257
2 0.6049943058 16.4627325006
3 0.7201309723 19.5957605682
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.037833410066526
@@ 1 2 -459.559822858506323
@@ 1 3 -459.444686192047982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6698 %
Double Excitation Contribution (+/-): 0.0812 % / 0.2489 %
||T1||/||T2|| : 17.3747
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 | | 0.983939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.014733 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.012836 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.016680 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.014584 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.014584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4908 %
Double Excitation Contribution (+/-): 0.1046 % / 1.4045 %
||T1||/||T2|| : 8.0785
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 | | 0.942825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.054458 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.030048 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.030048 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.030048 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.030048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3993 %
Double Excitation Contribution (+/-): 0.1292 % / 0.4715 %
||T1||/||T2|| : 12.8640
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 | | 0.979803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.015534 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.018309 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.037609 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.016024 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.016024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015501
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1364610906 3.7132951653
2 0.6839879443 18.6122587486
3 0.8236585640 22.4128896423
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.028356073755560
@@ 2 2 -459.480829219983150
@@ 2 3 -459.341158600348137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8576 %
Double Excitation Contribution : 5.1424 %
||T1||/||T2|| : 4.2949
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 | | 0.968927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.172616 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.049655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194790
Printed all double excitations greater than 0.045354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7158 %
Double Excitation Contribution : 8.2842 %
||T1||/||T2|| : 3.3273
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 | | 0.950783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062030 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.062144 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.226878 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.075340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1632 %
Double Excitation Contribution : 2.8368 %
||T1||/||T2|| : 5.8524
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 | | -0.979693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.070820 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.053221 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.035728 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.035110 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.035110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176252643 3.2007462603
2 0.6801565294 18.5080006453
3 0.7834432109 21.3185742178
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.047191900007249
@@ 2 2 -459.484660634897921
@@ 2 3 -459.381373953453362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.1604 % / 0.9938 %
||T1||/||T2|| : 9.2544
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 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.071770 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024081 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1975 %
Double Excitation Contribution (+/-): 0.8618 % / 1.9407 %
||T1||/||T2|| : 5.8891
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 | | 0.966929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.081650 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.111850 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.035242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0478 %
Double Excitation Contribution (+/-): 0.2254 % / 0.7268 %
||T1||/||T2|| : 10.1988
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 | | 0.969226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.046793 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.029270 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.030793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1364610906 3.7132951653
2 0.6839879443 18.6122587486
3 0.8236585640 22.4128896423
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.028356073755560
@@ 3 2 -459.480829219983150
@@ 3 3 -459.341158600348137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8576 %
Double Excitation Contribution : 5.1424 %
||T1||/||T2|| : 4.2949
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 | | 0.968927 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.172616 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.049655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194790
Printed all double excitations greater than 0.045354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7158 %
Double Excitation Contribution : 8.2842 %
||T1||/||T2|| : 3.3273
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 | | 0.950783 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062030 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.062144 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.226878 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.075340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191537
Printed all double excitations greater than 0.057565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1632 %
Double Excitation Contribution : 2.8368 %
||T1||/||T2|| : 5.8524
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 | | -0.979693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.035110 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.070820 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.035728 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.053221 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.035110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176252643 3.2007462603
2 0.6801565294 18.5080006453
3 0.7834432109 21.3185742178
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.047191900007249
@@ 3 2 -459.484660634897921
@@ 3 3 -459.381373953453419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.1604 % / 0.9938 %
||T1||/||T2|| : 9.2544
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 | | 0.987196 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.071770 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024081 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1975 %
Double Excitation Contribution (+/-): 0.8618 % / 1.9407 %
||T1||/||T2|| : 5.8891
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 | | 0.966929 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.081650 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.111850 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.035242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0478 %
Double Excitation Contribution (+/-): 0.2254 % / 0.7268 %
||T1||/||T2|| : 10.1988
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 | | 0.969226 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.046793 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.029270 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.030793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8489617893 23.1014254283
2 0.8494708396 23.1152773913
3 0.9169391502 24.9511835141
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.315855375025649
@@ 4 2 -459.315346324738300
@@ 4 3 -459.247878014097694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4188 %
Double Excitation Contribution : 1.5812 %
||T1||/||T2|| : 7.8895
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 | | 0.701462 |
| 3 2 | 1 2 | 9 | | -0.701462 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031696 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031696 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031696 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4923 %
Double Excitation Contribution : 2.5077 %
||T1||/||T2|| : 6.2352
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 | | 0.698172 |
| 3 2 | 1 2 | 9 | | 0.698172 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.098383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3308 %
Double Excitation Contribution : 96.6692 %
||T1||/||T2|| : 0.1856
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 | | 0.069052 |
| 2 3 | 2 2 | 16 | | -0.108869 |
| 3 2 | 1 2 | 9 | | 0.069052 |
| 3 2 | 2 2 | 10 | | -0.108869 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.982939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.036501
Printed all double excitations greater than 0.196641
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8110031257 22.0685176499
2 0.8516359851 23.1741939968
3 0.9169001224 24.9501215141
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.353814038593953
@@ 4 2 -459.313181179258947
@@ 4 3 -459.247917041881237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5928 %
Double Excitation Contribution (+/-): 0.1008 % / 0.3064 %
||T1||/||T2|| : 15.6382
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 | | 0.704334 |
| 3 2 | 1 2 | 9 | | 0.704334 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014759 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014759 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.013797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.012763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2777 %
Double Excitation Contribution (+/-): 0.0939 % / 0.6284 %
||T1||/||T2|| : 11.7235
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 | | -0.704539 |
| 3 2 | 1 2 | 9 | | 0.704539 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.051144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.016998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8177 %
Double Excitation Contribution (+/-): 0.0130 % / 87.1693 %
||T1||/||T2|| : 0.3834
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 | | -0.135098 |
| 2 3 | 2 2 | 16 | | 0.213833 |
| 3 2 | 1 2 | 9 | | 0.135098 |
| 3 2 | 2 2 | 10 | | -0.213833 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.933401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.071604
Printed all double excitations greater than 0.186743
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 : -460.1648171643291789
Iter. 1: Coupled cluster CCSD energy : -460.1779053254202836
Iter. 2: Coupled cluster CCSD energy : -460.1839749747691712
Iter. 3: Coupled cluster CCSD energy : -460.1844559410284319
Iter. 4: Coupled cluster CCSD energy : -460.1844572186512892
Iter. 5: Coupled cluster CCSD energy : -460.1844365709552562
Iter. 6: Coupled cluster CCSD energy : -460.1844437815740321
Iter. 7: Coupled cluster CCSD energy : -460.1844426217797945
Iter. 8: Coupled cluster CCSD energy : -460.1844428553248463
Iter. 9: Coupled cluster CCSD energy : -460.1844428566762986
CCSD energy converged to within 0.10D-07 is -460.184442856676
Final 2-norm of the CC vector function: 2.91491351D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1648171643
Total CCSD energy: -460.1844428567
+--------------------------------------------+
! 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 0.3316311934 9.0241438198
2 0.5310688903 14.4511196167
3 0.6097683557 16.5926410049
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.852811663268255
@@ 1 2 -459.653373966348511
@@ 1 3 -459.574674501016602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0552 %
Double Excitation Contribution : 6.9448 %
||T1||/||T2|| : 3.6605
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 | | 0.952113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.199842 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.057819 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.062712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192930
Printed all double excitations greater than 0.052706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.1864 %
Double Excitation Contribution : 56.8136 %
||T1||/||T2|| : 0.8719
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 | | 0.582921 |
| 1 1 | 1 5 | 33 | | 0.213431 |
| 1 1 | 6 5 | 38 | | 0.151818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.575931 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.151600 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.239012 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.239012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.131433
Printed all double excitations greater than 0.150750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2970 %
Double Excitation Contribution : 70.7030 %
||T1||/||T2|| : 0.6437
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 | | 0.458076 |
| 1 1 | 1 5 | 33 | | -0.149887 |
| 1 1 | 2 5 | 34 | | 0.168520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.266881 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.512448 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.350735 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.350735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.108253
Printed all double excitations greater than 0.168170
--------------------------
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 0.1322398414 3.5984291331
2 0.5688400018 15.4789238440
3 0.7198245342 19.5874219648
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.052203015243265
@@ 1 2 -459.615602854840063
@@ 1 3 -459.464618322440572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5639 %
Double Excitation Contribution (+/-): 0.0824 % / 0.3537 %
||T1||/||T2|| : 15.1103
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 | | 0.983361 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016483 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.015823 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014458 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015541 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018082 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1722 %
Double Excitation Contribution (+/-): 0.1008 % / 4.7270 %
||T1||/||T2|| : 4.4400
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 | | 0.939262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.127294 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.054264 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051573 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051573 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.054264 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051573 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5395 %
Double Excitation Contribution (+/-): 0.1153 % / 1.3453 %
||T1||/||T2|| : 8.2139
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 | | 0.973999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.086080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024170
*******************************************************************************
--------------------------
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 0.1246224396 3.3911490856
2 0.5407654296 14.7149758713
3 0.6906486126 18.7935047505
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.059820417061189
@@ 2 2 -459.643677427115051
@@ 2 3 -459.493794244114270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6839 %
Double Excitation Contribution : 13.3161 %
||T1||/||T2|| : 2.5514
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 | | 0.925451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.319097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.186208
Printed all double excitations greater than 0.072982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4753 %
Double Excitation Contribution : 87.5247 %
||T1||/||T2|| : 0.3775
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 | | 0.309036 |
| 1 2 | 2 2 | 25 | | -0.110106 |
| 1 2 | 6 2 | 29 | | 0.120405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.896461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.070641
Printed all double excitations greater than 0.187109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4652 %
Double Excitation Contribution : 14.5348 %
||T1||/||T2|| : 2.4249
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 | | 0.917634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.202809 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.127879 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.221883 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.092673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.184895
Printed all double excitations greater than 0.076249
*******************************************************************************
--------------------------
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 0.1116313413 3.0376433176
2 0.4885220093 13.2933600900
3 0.6868045417 18.6889022609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.072811515391209
@@ 2 2 -459.695920847379455
@@ 2 3 -459.497638314994390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0780 %
Double Excitation Contribution (+/-): 0.0988 % / 2.8233 %
||T1||/||T2|| : 5.7639
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 | | 0.977840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.144659 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.036594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2100 %
Double Excitation Contribution (+/-): 1.3688 % / 70.4212 %
||T1||/||T2|| : 0.6269
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 | | 0.448600 |
| 1 2 | 2 2 | 25 | | -0.144815 |
| 1 2 | 6 2 | 29 | | 0.226420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.805515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.106226
Printed all double excitations greater than 0.169458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3759 %
Double Excitation Contribution (+/-): 0.2598 % / 3.3643 %
||T1||/||T2|| : 5.1568
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 | | 0.956191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.086394 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.123971 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.041281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038074
*******************************************************************************
--------------------------
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 0.1246224396 3.3911490856
2 0.5407654296 14.7149758713
3 0.6906486126 18.7935047505
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.059820417061189
@@ 3 2 -459.643677427115051
@@ 3 3 -459.493794244114270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6839 %
Double Excitation Contribution : 13.3161 %
||T1||/||T2|| : 2.5514
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 | | 0.925451 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.319097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.186208
Printed all double excitations greater than 0.072982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4753 %
Double Excitation Contribution : 87.5247 %
||T1||/||T2|| : 0.3775
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 | | 0.309036 |
| 1 3 | 2 2 | 27 | | -0.110106 |
| 1 3 | 6 2 | 31 | | 0.120405 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.896461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.070641
Printed all double excitations greater than 0.187109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4652 %
Double Excitation Contribution : 14.5348 %
||T1||/||T2|| : 2.4249
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 | | 0.917634 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.202809 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.127879 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.221883 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.092673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.184895
Printed all double excitations greater than 0.076249
*******************************************************************************
--------------------------
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 0.1116313413 3.0376433176
2 0.4885220093 13.2933600900
3 0.6868045417 18.6889022609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.072811515391209
@@ 3 2 -459.695920847379455
@@ 3 3 -459.497638314994390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0780 %
Double Excitation Contribution (+/-): 0.0988 % / 2.8233 %
||T1||/||T2|| : 5.7639
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 | | 0.977840 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.144659 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.036594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197056
Printed all double excitations greater than 0.034188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2100 %
Double Excitation Contribution (+/-): 1.3688 % / 70.4212 %
||T1||/||T2|| : 0.6269
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 | | 0.448600 |
| 1 3 | 2 2 | 27 | | -0.144815 |
| 1 3 | 6 2 | 31 | | 0.226420 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.805515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.106226
Printed all double excitations greater than 0.169458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3759 %
Double Excitation Contribution (+/-): 0.2598 % / 3.3643 %
||T1||/||T2|| : 5.1568
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 | | 0.956191 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.086394 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.123971 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.041281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038074
*******************************************************************************
--------------------------
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 0.5830422455 15.8653865539
2 0.8404524522 22.8698745862
3 0.8434957042 22.9526856852
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.601400611140718
@@ 4 2 -459.343990404508133
@@ 4 3 -459.340947152523086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2269 %
Double Excitation Contribution : 99.7731 %
||T1||/||T2|| : 0.0477
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 | | -0.026546 |
| 2 3 | 2 2 | 16 | | -0.020651 |
| 3 2 | 1 2 | 9 | | -0.026546 |
| 3 2 | 2 2 | 10 | | -0.020651 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.960187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.009526
Printed all double excitations greater than 0.199773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5348 %
Double Excitation Contribution : 3.4652 %
||T1||/||T2|| : 5.2781
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 | | 0.694725 |
| 3 2 | 1 2 | 9 | | -0.694725 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039958 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039958 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039958 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039958 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.040012 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.040012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5234 %
Double Excitation Contribution : 3.4766 %
||T1||/||T2|| : 5.2692
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 | | 0.694665 |
| 3 2 | 1 2 | 9 | | 0.694665 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038232 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040235 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040235 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038232 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042003 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037291
*******************************************************************************
--------------------------
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 0.5272416860 14.3469760901
2 0.8051606726 21.9095364134
3 0.8430466866 22.9404672964
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.657201170646658
@@ 4 2 -459.379282184056308
@@ 4 3 -459.341396170063376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6966 %
Double Excitation Contribution (+/-): 0.2127 % / 99.0907 %
||T1||/||T2|| : 0.0838
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 | | 0.046831 |
| 2 3 | 2 2 | 16 | | 0.035906 |
| 3 2 | 1 2 | 9 | | -0.046831 |
| 3 2 | 2 2 | 10 | | -0.035906 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.956486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.016693
Printed all double excitations greater than 0.199302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1834 %
Double Excitation Contribution (+/-): 0.0986 % / 0.7180 %
||T1||/||T2|| : 11.0208
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 | | 0.703043 |
| 3 2 | 1 2 | 9 | | 0.703043 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019228 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022713 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019228 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022713 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.019747 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.019747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9330 %
Double Excitation Contribution (+/-): 0.1185 % / 0.9485 %
||T1||/||T2|| : 9.6291
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 | | -0.703303 |
| 3 2 | 1 2 | 9 | | 0.703303 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022495 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.022495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020659
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 : -460.1844428566762986
Iter. 1: Coupled cluster CC3 energy : -460.1879986440272319
Iter. 2: Coupled cluster CC3 energy : -460.1884441956273690
Iter. 3: Coupled cluster CC3 energy : -460.1887704942649862
Iter. 4: Coupled cluster CC3 energy : -460.1888016087284541
Iter. 5: Coupled cluster CC3 energy : -460.1888009559207262
Iter. 6: Coupled cluster CC3 energy : -460.1887996769369238
Iter. 7: Coupled cluster CC3 energy : -460.1887993674286008
Iter. 8: Coupled cluster CC3 energy : -460.1887992804578289
Iter. 9: Coupled cluster CC3 energy : -460.1887992877253168
CC3 energy converged to within 0.10D-07 is -460.188799287725
Final 2-norm of the CC vector function: 5.17633605D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1844428567
Total CC3 energy: -460.1887992877
+--------------------------------------------+
! 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= 0.609768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3254187895 8.8550957095
2 0.4856502406 13.2152152894
3 0.5637964604 15.3416821004
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.863380498253605
@@ 1 2 -459.703149047096360
@@ 1 3 -459.625002827316678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6094 %
Double Excitation Contribution : 8.3906 %
||T1||/||T2|| : 3.3042
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 | | 0.945183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.229408 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.065031 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191426
Printed all double excitations greater than 0.057933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4242 %
Double Excitation Contribution : 72.5758 %
||T1||/||T2|| : 0.6147
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 | | 0.430844 |
| 1 1 | 1 5 | 33 | | 0.235497 |
| 1 1 | 6 5 | 38 | | 0.125705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.548690 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396691 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.104736
Printed all double excitations greater than 0.170383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0509 %
Double Excitation Contribution : 87.9491 %
||T1||/||T2|| : 0.3702
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 | | -0.276154 |
| 1 1 | 2 5 | 34 | | 0.136985 |
| 1 1 | 6 5 | 38 | | -0.136627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.593375 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.453314 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.453314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.069429
Printed all double excitations greater than 0.187562
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= 0.563796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325619 8.860531
2 0.486840 13.247589
3 0.564858 15.370560
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= 0.564858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325614 8.860413
2 0.486818 13.246999
3 0.564834 15.369925
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.623964914260625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6350 %
Double Excitation Contribution : 8.3650 %
||T1||/||T2|| : 3.3098
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 | | 0.945305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.228912 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064919 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7611 %
Double Excitation Contribution : 72.2389 %
||T1||/||T2|| : 0.6199
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 | | 0.434014 |
| 1 1 | 1 5 | 33 | | 0.235978 |
| 1 1 | 6 5 | 38 | | 0.126568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.550873 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.392802 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.392802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.105378
Printed all double excitations greater than 0.169987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8661 %
Double Excitation Contribution : 88.1339 %
||T1||/||T2|| : 0.3669
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 | | -0.273713 |
| 1 1 | 2 5 | 34 | | 0.137398 |
| 1 1 | 6 5 | 38 | | -0.136062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.590973 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.455300 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.455300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.068895
Printed all double excitations greater than 0.187759
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= 0.486818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325932 8.869060
2 0.488699 13.298168
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= 0.488699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325925 8.868876
2 0.488658 13.297062
Converged root to diff. 0.000041 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.700141228379948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6742 %
Double Excitation Contribution : 8.3258 %
||T1||/||T2|| : 3.3183
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 | | 0.945491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.228184 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064728 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191493
Printed all double excitations greater than 0.057709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2950 %
Double Excitation Contribution : 71.7050 %
||T1||/||T2|| : 0.6282
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 | | 0.439038 |
| 1 1 | 1 5 | 33 | | 0.236654 |
| 1 1 | 6 5 | 38 | | 0.127912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.554252 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.386612 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.386612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.106386
Printed all double excitations greater than 0.169358
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326534 8.885446
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326532 8.885394
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.862267051349590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7560 %
Double Excitation Contribution : 8.2440 %
||T1||/||T2|| : 3.3362
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 | | 0.945871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.226568 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.064323 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.060172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.191579
Printed all double excitations greater than 0.057425
--------------------------
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= 0.719825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1338386826 3.6419358134
2 0.5617556889 15.2861498835
3 0.7185040143 19.5514887906
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.054960605163046
@@ 1 2 -459.627043598798139
@@ 1 3 -459.470295273383897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5351 %
Double Excitation Contribution (+/-): 0.0851 % / 0.3799 %
||T1||/||T2|| : 14.6318
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 | | 0.983448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018355 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013918 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016587 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014942 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015821 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018608 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9983 %
Double Excitation Contribution (+/-): 0.1228 % / 5.8789 %
||T1||/||T2|| : 3.9575
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 | | 0.933970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.150562 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055459 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057420 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057420 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055459 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057420 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193905
Printed all double excitations greater than 0.048997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2760 %
Double Excitation Contribution (+/-): 0.1283 % / 1.5957 %
||T1||/||T2|| : 7.5502
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 | | 0.972215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.096559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026260
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= 0.718504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133839 3.641942
2 0.561756 15.286163
3 0.718505 19.551517
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.470294224591896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5351 %
Double Excitation Contribution (+/-): 0.0851 % / 0.3799 %
||T1||/||T2|| : 14.6318
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 | | 0.983448 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018355 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013918 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016587 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014942 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015821 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018608 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9983 %
Double Excitation Contribution (+/-): 0.1228 % / 5.8789 %
||T1||/||T2|| : 3.9575
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 | | 0.933970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.150562 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055459 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057420 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057420 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055459 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057420 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193905
Printed all double excitations greater than 0.048997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2760 %
Double Excitation Contribution (+/-): 0.1283 % / 1.5957 %
||T1||/||T2|| : 7.5502
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 | | 0.972215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.096559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026260
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= 0.561756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133904 3.643718
2 0.562471 15.305609
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= 0.562471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133904 3.643714
2 0.562471 15.305603
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 -459.626328707988989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5368 %
Double Excitation Contribution (+/-): 0.0849 % / 0.3783 %
||T1||/||T2|| : 14.6596
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 | | 0.983442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018208 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013873 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016555 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014926 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015802 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018584 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0914 %
Double Excitation Contribution (+/-): 0.1211 % / 5.7875 %
||T1||/||T2|| : 3.9905
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 | | 0.934367 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.148653 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.055419 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057041 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057041 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.055419 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057041 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194001
Printed all double excitations greater than 0.048615
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134065 3.648099
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134065 3.648098
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 -460.054734147449892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5409 %
Double Excitation Contribution (+/-): 0.0844 % / 0.3747 %
||T1||/||T2|| : 14.7253
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 | | 0.983426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017907 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.013768 |
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | -0.016451 |
| 1 1 1 1 | 6 1 5 4 | 38 25 | (-) 728 | 0.014870 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.015749 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018527 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199540
Printed all double excitations greater than 0.013551
*******************************************************************************
--------------------------
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= 0.690649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1158009446 3.1511039961
2 0.4882641640 13.2863437636
3 0.6805695696 18.5192400389
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.072998343099982
@@ 2 2 -459.700535123685711
@@ 2 3 -459.508229718166263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9790 %
Double Excitation Contribution : 17.0210 %
||T1||/||T2|| : 2.2080
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 | | 0.904992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.369910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182186
Printed all double excitations greater than 0.082513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9596 %
Double Excitation Contribution : 86.0404 %
||T1||/||T2|| : 0.4028
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 | | 0.347550 |
| 1 2 | 6 2 | 29 | | 0.106327 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.074725
Printed all double excitations greater than 0.185516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8308 %
Double Excitation Contribution : 16.1692 %
||T1||/||T2|| : 2.2770
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 | | 0.909780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.145723 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.128413 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.289410 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183118
Printed all double excitations greater than 0.080422
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= 0.680570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115850 3.152435
2 0.488504 13.292883
3 0.680617 18.520520
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.508182671142492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9986 %
Double Excitation Contribution : 17.0014 %
||T1||/||T2|| : 2.2095
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 | | 0.905102 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.369654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182207
Printed all double excitations greater than 0.082465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9519 %
Double Excitation Contribution : 86.0481 %
||T1||/||T2|| : 0.4027
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 | | 0.347391 |
| 1 2 | 6 2 | 29 | | 0.106384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.074705
Printed all double excitations greater than 0.185524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8469 %
Double Excitation Contribution : 16.1531 %
||T1||/||T2|| : 2.2783
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 | | 0.909875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.145967 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.128501 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.288977 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183136
Printed all double excitations greater than 0.080382
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= 0.488504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116717 3.176029
2 0.492682 13.406558
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= 0.492682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116700 3.175557
2 0.492598 13.404274
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.696201260008252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3276 %
Double Excitation Contribution : 16.6724 %
||T1||/||T2|| : 2.2356
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 | | 0.906942 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.365345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.182568
Printed all double excitations greater than 0.081664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8230 %
Double Excitation Contribution : 86.1770 %
||T1||/||T2|| : 0.4005
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 | | 0.344667 |
| 1 2 | 2 2 | 25 | | -0.075386 |
| 1 2 | 6 2 | 29 | | 0.107419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.074359
Printed all double excitations greater than 0.185663
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118109 3.213906
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118104 3.213778
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.070695115192450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8278 %
Double Excitation Contribution : 16.1722 %
||T1||/||T2|| : 2.2767
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 | | 0.909732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.358720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183115
Printed all double excitations greater than 0.080429
*******************************************************************************
--------------------------
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= 0.686805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1053090637 2.8656053923
2 0.4342181991 11.8156782471
3 0.6778369871 18.4448826865
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.083490224054572
@@ 2 2 -459.754581088608347
@@ 2 3 -459.510962300671281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1608 %
Double Excitation Contribution (+/-): 0.1035 % / 3.7357 %
||T1||/||T2|| : 5.0047
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 | | 0.972762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.171601 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6560 %
Double Excitation Contribution (+/-): 1.2125 % / 67.1315 %
||T1||/||T2|| : 0.6806
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 | | 0.509154 |
| 1 2 | 6 2 | 29 | | 0.199442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.791543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.112527
Printed all double excitations greater than 0.165341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1327 %
Double Excitation Contribution (+/-): 0.6575 % / 4.2098 %
||T1||/||T2|| : 4.4210
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 | | 0.954584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.068816 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.071254 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.160840 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044124
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= 0.677837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105336 2.866349
2 0.434443 11.821785
3 0.677873 18.445860
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.510926390544853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1653 %
Double Excitation Contribution (+/-): 0.1035 % / 3.7312 %
||T1||/||T2|| : 5.0078
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 | | 0.972787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.171470 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6409 %
Double Excitation Contribution (+/-): 1.2134 % / 67.1458 %
||T1||/||T2|| : 0.6803
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 | | 0.508935 |
| 1 2 | 6 2 | 29 | | 0.199538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.791603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.112500
Printed all double excitations greater than 0.165359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1411 %
Double Excitation Contribution (+/-): 0.6546 % / 4.2043 %
||T1||/||T2|| : 4.4250
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 | | 0.954644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.068887 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.071069 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.160655 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044086
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= 0.434443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106166 2.888921
2 0.439857 11.969125
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= 0.439857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106152 2.888539
2 0.439750 11.966208
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= 0.439750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106152 2.888546
2 0.439752 11.966264
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.749047181672267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2740 %
Double Excitation Contribution (+/-): 0.1026 % / 3.6234 %
||T1||/||T2|| : 5.0832
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 | | 0.973396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.168455 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.039202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3079 %
Double Excitation Contribution (+/-): 1.2324 % / 67.4597 %
||T1||/||T2|| : 0.6751
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 | | 0.503890 |
| 1 2 | 6 2 | 29 | | 0.202036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.792791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.111907
Printed all double excitations greater than 0.165761
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107095 2.914208
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107094 2.914187
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.081704885963347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3868 %
Double Excitation Contribution (+/-): 0.1018 % / 3.5113 %
||T1||/||T2|| : 5.1649
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 | | 0.974026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.165275 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038017
*******************************************************************************
--------------------------
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= 0.690649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1158009446 3.1511039961
2 0.4882641640 13.2863437636
3 0.6805695696 18.5192400389
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.072998343099982
@@ 3 2 -459.700535123685711
@@ 3 3 -459.508229718166263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9790 %
Double Excitation Contribution : 17.0210 %
||T1||/||T2|| : 2.2080
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 | | 0.904992 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.369910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182186
Printed all double excitations greater than 0.082513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9596 %
Double Excitation Contribution : 86.0404 %
||T1||/||T2|| : 0.4028
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 | | 0.347550 |
| 1 3 | 6 2 | 31 | | 0.106327 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.074725
Printed all double excitations greater than 0.185516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8308 %
Double Excitation Contribution : 16.1692 %
||T1||/||T2|| : 2.2770
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 | | 0.909780 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.145723 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.128413 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.289410 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183118
Printed all double excitations greater than 0.080422
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= 0.680570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115850 3.152435
2 0.488504 13.292883
3 0.680617 18.520520
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.508182671142492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9986 %
Double Excitation Contribution : 17.0014 %
||T1||/||T2|| : 2.2095
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 | | 0.905102 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.369654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.182207
Printed all double excitations greater than 0.082465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9519 %
Double Excitation Contribution : 86.0481 %
||T1||/||T2|| : 0.4027
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 | | 0.347391 |
| 1 3 | 6 2 | 31 | | 0.106384 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.074705
Printed all double excitations greater than 0.185524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8469 %
Double Excitation Contribution : 16.1531 %
||T1||/||T2|| : 2.2783
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 | | 0.909875 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.145967 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.128501 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.288977 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.183136
Printed all double excitations greater than 0.080382
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= 0.488504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116717 3.176029
2 0.492682 13.406558
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= 0.492682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116700 3.175557
2 0.492598 13.404274
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.696201260008252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3276 %
Double Excitation Contribution : 16.6724 %
||T1||/||T2|| : 2.2356
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 | | 0.906942 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.365345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.182568
Printed all double excitations greater than 0.081664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8230 %
Double Excitation Contribution : 86.1770 %
||T1||/||T2|| : 0.4005
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 | | 0.344667 |
| 1 3 | 2 2 | 27 | | -0.075386 |
| 1 3 | 6 2 | 31 | | 0.107419 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.074359
Printed all double excitations greater than 0.185663
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118109 3.213906
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118104 3.213778
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.070695115192450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8278 %
Double Excitation Contribution : 16.1722 %
||T1||/||T2|| : 2.2767
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 | | 0.909732 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.358720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.183115
Printed all double excitations greater than 0.080429
*******************************************************************************
--------------------------
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= 0.686805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1053090637 2.8656053923
2 0.4342181991 11.8156782471
3 0.6778369871 18.4448826865
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.083490224054572
@@ 3 2 -459.754581088608347
@@ 3 3 -459.510962300671281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1608 %
Double Excitation Contribution (+/-): 0.1035 % / 3.7357 %
||T1||/||T2|| : 5.0047
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 | | 0.972762 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.171601 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196123
Printed all double excitations greater than 0.039188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6560 %
Double Excitation Contribution (+/-): 1.2125 % / 67.1315 %
||T1||/||T2|| : 0.6806
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 | | 0.509154 |
| 1 3 | 6 2 | 31 | | 0.199442 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.791543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.112527
Printed all double excitations greater than 0.165341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1327 %
Double Excitation Contribution (+/-): 0.6575 % / 4.2098 %
||T1||/||T2|| : 4.4210
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 | | 0.954584 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.068816 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.071254 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.160840 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044124
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= 0.677837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105336 2.866349
2 0.434443 11.821785
3 0.677873 18.445860
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.510926390544853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1653 %
Double Excitation Contribution (+/-): 0.1035 % / 3.7312 %
||T1||/||T2|| : 5.0078
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 | | 0.972787 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.171470 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6409 %
Double Excitation Contribution (+/-): 1.2134 % / 67.1458 %
||T1||/||T2|| : 0.6803
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 | | 0.508935 |
| 1 3 | 6 2 | 31 | | 0.199538 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.791603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.112500
Printed all double excitations greater than 0.165359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1411 %
Double Excitation Contribution (+/-): 0.6546 % / 4.2043 %
||T1||/||T2|| : 4.4250
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 | | 0.954644 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.068887 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.071069 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.160655 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044086
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= 0.434443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106166 2.888921
2 0.439857 11.969125
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= 0.439857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106152 2.888539
2 0.439750 11.966208
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= 0.439750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106152 2.888546
2 0.439752 11.966264
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.749047181672267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2740 %
Double Excitation Contribution (+/-): 0.1026 % / 3.6234 %
||T1||/||T2|| : 5.0832
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 | | 0.973396 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.168455 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.039202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3079 %
Double Excitation Contribution (+/-): 1.2324 % / 67.4597 %
||T1||/||T2|| : 0.6751
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 | | 0.503890 |
| 1 3 | 6 2 | 31 | | 0.202036 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.792791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.111907
Printed all double excitations greater than 0.165761
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107095 2.914208
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107094 2.914187
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.081704885963347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3868 %
Double Excitation Contribution (+/-): 0.1018 % / 3.5113 %
||T1||/||T2|| : 5.1649
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 | | 0.974026 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.165275 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038017
*******************************************************************************
--------------------------
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= 0.843496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4749466984 12.9239570900
2 0.8378427370 22.7988606238
3 0.8406027144 22.8739634299
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.713852589305020
@@ 4 2 -459.350956550734452
@@ 4 3 -459.348196573309451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0901 %
Double Excitation Contribution : 99.9099 %
||T1||/||T2|| : 0.0300
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 | | -0.013841 |
| 2 3 | 2 2 | 16 | | -0.016063 |
| 3 2 | 1 2 | 9 | | -0.013841 |
| 3 2 | 2 2 | 10 | | -0.016063 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.006004
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1034 %
Double Excitation Contribution : 3.8966 %
||T1||/||T2|| : 4.9662
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 | | 0.693158 |
| 3 2 | 1 2 | 9 | | -0.693158 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9253 %
Double Excitation Contribution : 4.0747 %
||T1||/||T2|| : 4.8520
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 | | 0.692525 |
| 3 2 | 1 2 | 9 | | 0.692525 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.051255 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.051255 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.050342 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.050342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040372
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= 0.840603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475133 12.929027
2 0.837845 22.798927
3 0.840606 22.874057
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 -459.348193132398421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||T1||/||T2|| : 0.0301
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 | | -0.013860 |
| 2 3 | 2 2 | 16 | | -0.016066 |
| 3 2 | 1 2 | 9 | | -0.013860 |
| 3 2 | 2 2 | 10 | | -0.016066 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.006009
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1034 %
Double Excitation Contribution : 3.8966 %
||T1||/||T2|| : 4.9662
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 | | 0.693158 |
| 3 2 | 1 2 | 9 | | -0.693158 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9253 %
Double Excitation Contribution : 4.0747 %
||T1||/||T2|| : 4.8520
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 | | 0.692525 |
| 3 2 | 1 2 | 9 | | 0.692525 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.051255 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.051255 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.050342 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.050342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040372
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= 0.837845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475310 12.933843
2 0.837848 22.798991
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.350951754496009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0903 %
Double Excitation Contribution : 99.9097 %
||T1||/||T2|| : 0.0301
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 | | -0.013868 |
| 2 3 | 2 2 | 16 | | -0.016072 |
| 3 2 | 1 2 | 9 | | -0.013868 |
| 3 2 | 2 2 | 10 | | -0.016072 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.972543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.006012
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1034 %
Double Excitation Contribution : 3.8966 %
||T1||/||T2|| : 4.9662
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 | | 0.693158 |
| 3 2 | 1 2 | 9 | | -0.693158 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.040541 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.040541 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | 0.041647 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.040541 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.041647 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.040541 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | 0.047583 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494100 13.445154
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493301 13.423401
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493335 13.424339
Converged root to diff. -0.000034 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.695463895252431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1052 %
Double Excitation Contribution : 99.8948 %
||T1||/||T2|| : 0.0324
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 | | -0.015728 |
| 2 3 | 2 2 | 16 | | -0.016649 |
| 3 2 | 1 2 | 9 | | -0.015728 |
| 3 2 | 2 2 | 10 | | -0.016649 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.006486
Printed all double excitations greater than 0.199895
*******************************************************************************
--------------------------
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= 0.843047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4180587541 11.3759573792
2 0.8022916477 21.8314662732
3 0.8399629172 22.8565536616
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.770740533661183
@@ 4 2 -459.386507640056152
@@ 4 3 -459.348836370540027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2596 %
Double Excitation Contribution (+/-): 0.1601 % / 99.5802 %
||T1||/||T2|| : 0.0510
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 | | 0.023834 |
| 2 3 | 2 2 | 16 | | 0.027018 |
| 3 2 | 1 2 | 9 | | -0.023834 |
| 3 2 | 2 2 | 10 | | -0.027018 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.010191
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0255 %
Double Excitation Contribution (+/-): 0.1035 % / 0.8710 %
||T1||/||T2|| : 10.0807
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 | | 0.702463 |
| 3 2 | 1 2 | 9 | | 0.702463 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029833 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029833 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023141 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.1554 % / 1.1915 %
||T1||/||T2|| : 8.5581
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 | | -0.702318 |
| 3 2 | 1 2 | 9 | | 0.702318 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.030668 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.030668 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023986 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.023986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
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= 0.839963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418265 11.381563
2 0.802294 21.831519
3 0.839965 22.856622
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.348833857360205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2601 %
Double Excitation Contribution (+/-): 0.1602 % / 99.5797 %
||T1||/||T2|| : 0.0511
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 | | 0.023869 |
| 2 3 | 2 2 | 16 | | 0.027033 |
| 3 2 | 1 2 | 9 | | -0.023869 |
| 3 2 | 2 2 | 10 | | -0.027033 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.010201
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0255 %
Double Excitation Contribution (+/-): 0.1035 % / 0.8710 %
||T1||/||T2|| : 10.0807
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 | | 0.702463 |
| 3 2 | 1 2 | 9 | | 0.702463 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029833 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029833 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023141 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6530 %
Double Excitation Contribution (+/-): 0.1554 % / 1.1915 %
||T1||/||T2|| : 8.5581
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 | | -0.702318 |
| 3 2 | 1 2 | 9 | | 0.702318 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.030668 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.030668 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023986 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.023986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023212
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= 0.802294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420713 11.448171
2 0.802332 21.832553
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.386467703884250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2656 %
Double Excitation Contribution (+/-): 0.1613 % / 99.5732 %
||T1||/||T2|| : 0.0516
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 | | 0.024269 |
| 2 3 | 2 2 | 16 | | 0.027177 |
| 3 2 | 1 2 | 9 | | -0.024269 |
| 3 2 | 2 2 | 10 | | -0.027177 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.971079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.010306
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0267 %
Double Excitation Contribution (+/-): 0.1034 % / 0.8699 %
||T1||/||T2|| : 10.0867
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 | | 0.702467 |
| 3 2 | 1 2 | 9 | | 0.702467 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.029801 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.029801 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.023127 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.023127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019731
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440120 11.976279
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439317 11.954428
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439351 11.955339
Converged root to diff. -0.000034 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.749448632879762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3136 %
Double Excitation Contribution (+/-): 0.1693 % / 99.5170 %
||T1||/||T2|| : 0.0561
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 | | 0.027752 |
| 2 3 | 2 2 | 16 | | 0.028244 |
| 3 2 | 1 2 | 9 | | -0.027752 |
| 3 2 | 2 2 | 10 | | -0.028244 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.968589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.011201
Printed all double excitations greater than 0.199686
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.9990463562
Total MP2 energy: -460.1634416641
Total CC2 energy: -460.1648171643
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3329231 | 9.05930 | 73068.169 | 97.52 |
| ^1A1 | 2 | 0.6513320 | 17.72364 | 142950.842 | 87.87 |
| ^1A1 | 3 | 0.7888177 | 21.46482 | 173125.478 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1269838 | 3.45540 | 27869.712 | 99.67 |
| ^3A1 | 2 | 0.6049943 | 16.46273 | 132780.901 | 98.49 |
| ^3A1 | 3 | 0.7201310 | 19.59576 | 158050.478 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1364611 | 3.71330 | 29949.747 | 94.86 |
| ^1B1 | 2 | 0.6839879 | 18.61226 | 150118.001 | 91.72 |
| ^1B1 | 3 | 0.8236586 | 22.41289 | 180772.158 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1176253 | 3.20075 | 25815.761 | 98.85 |
| ^3B1 | 2 | 0.6801565 | 18.50800 | 149277.102 | 97.20 |
| ^3B1 | 3 | 0.7834432 | 21.31857 | 171945.908 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1364611 | 3.71330 | 29949.747 | 94.86 |
| ^1B2 | 2 | 0.6839879 | 18.61226 | 150118.001 | 91.72 |
| ^1B2 | 3 | 0.8236586 | 22.41289 | 180772.158 | 97.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1176253 | 3.20075 | 25815.761 | 98.85 |
| ^3B2 | 2 | 0.6801565 | 18.50800 | 149277.102 | 97.20 |
| ^3B2 | 3 | 0.7834432 | 21.31857 | 171945.908 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8489618 | 23.10143 | 186325.574 | 98.42 |
| ^1A2 | 2 | 0.8494708 | 23.11528 | 186437.298 | 97.49 |
| ^1A2 | 3 | 0.9169392 | 24.95118 | 201244.880 | 3.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8110031 | 22.06852 | 177994.610 | 99.59 |
| ^3A2 | 2 | 0.8516360 | 23.17419 | 186912.492 | 99.28 |
| ^3A2 | 3 | 0.9169001 | 24.95012 | 201236.315 | 12.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8318940885
2 ^1A1 -459.5134851967
3 ^1A1 -459.3759994375
1 ^3A1 -460.0378334101
2 ^3A1 -459.5598228585
3 ^3A1 -459.4446861920
1 ^1B1 -460.0283560738
2 ^1B1 -459.4808292200
3 ^1B1 -459.3411586003
1 ^3B1 -460.0471919000
2 ^3B1 -459.4846606349
3 ^3B1 -459.3813739535
1 ^1B2 -460.0283560738
2 ^1B2 -459.4808292200
3 ^1B2 -459.3411586003
1 ^3B2 -460.0471919000
2 ^3B2 -459.4846606349
3 ^3B2 -459.3813739535
1 ^1A2 -459.3158553750
2 ^1A2 -459.3153463247
3 ^1A2 -459.2478780141
1 ^3A2 -459.3538140386
2 ^3A2 -459.3131811793
3 ^3A2 -459.2479170419
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1648171643
Total CCSD energy: -460.1844428567
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3316312 | 9.02414 | 72784.633 | 93.06 |
| ^1A1 | 2 | 0.5310689 | 14.45112 | 116556.148 | 43.19 |
| ^1A1 | 3 | 0.6097684 | 16.59264 | 133828.684 | 29.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1322398 | 3.59843 | 29023.290 | 99.56 |
| ^3A1 | 2 | 0.5688400 | 15.47892 | 124845.949 | 95.17 |
| ^3A1 | 3 | 0.7198245 | 19.58742 | 157983.223 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1246224 | 3.39115 | 27351.464 | 86.68 |
| ^1B1 | 2 | 0.5407654 | 14.71498 | 118684.292 | 12.48 |
| ^1B1 | 3 | 0.6906486 | 18.79350 | 151579.848 | 85.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1116313 | 3.03764 | 24500.247 | 97.08 |
| ^3B1 | 2 | 0.4885220 | 13.29336 | 107218.187 | 28.21 |
| ^3B1 | 3 | 0.6868045 | 18.68890 | 150736.172 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1246224 | 3.39115 | 27351.464 | 86.68 |
| ^1B2 | 2 | 0.5407654 | 14.71498 | 118684.292 | 12.48 |
| ^1B2 | 3 | 0.6906486 | 18.79350 | 151579.848 | 85.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1116313 | 3.03764 | 24500.247 | 97.08 |
| ^3B2 | 2 | 0.4885220 | 13.29336 | 107218.187 | 28.21 |
| ^3B2 | 3 | 0.6868045 | 18.68890 | 150736.172 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5830422 | 15.86539 | 127962.981 | 0.23 |
| ^1A2 | 2 | 0.8404525 | 22.86987 | 184457.990 | 96.53 |
| ^1A2 | 3 | 0.8434957 | 22.95269 | 185125.907 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5272417 | 14.34698 | 115716.174 | 0.70 |
| ^3A2 | 2 | 0.8051607 | 21.90954 | 176712.340 | 99.18 |
| ^3A2 | 3 | 0.8430467 | 22.94047 | 185027.359 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8528116633
2 ^1A1 -459.6533739663
3 ^1A1 -459.5746745010
1 ^3A1 -460.0522030152
2 ^3A1 -459.6156028548
3 ^3A1 -459.4646183224
1 ^1B1 -460.0598204171
2 ^1B1 -459.6436774271
3 ^1B1 -459.4937942441
1 ^3B1 -460.0728115154
2 ^3B1 -459.6959208474
3 ^3B1 -459.4976383150
1 ^1B2 -460.0598204171
2 ^1B2 -459.6436774271
3 ^1B2 -459.4937942441
1 ^3B2 -460.0728115154
2 ^3B2 -459.6959208474
3 ^3B2 -459.4976383150
1 ^1A2 -459.6014006111
2 ^1A2 -459.3439904045
3 ^1A2 -459.3409471525
1 ^3A2 -459.6572011706
2 ^3A2 -459.3792821841
3 ^3A2 -459.3413961701
Total SCF energy: -459.9990463562
Total RSTAR energy: -460.1844428567
Total CC3 energy: -460.1887992877
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3265322 | 8.88539 | 71665.542 | 91.76 |
| ^1A1 | 2 | 0.4886581 | 13.29706 | 107248.046 | 28.29 |
| ^1A1 | 3 | 0.5648344 | 15.36993 | 123966.815 | 11.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1340651 | 3.64810 | 29423.897 | 99.54 |
| ^3A1 | 2 | 0.5624706 | 15.30560 | 123448.022 | 94.09 |
| ^3A1 | 3 | 0.7185051 | 19.55152 | 157693.632 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1181042 | 3.21378 | 25920.869 | 83.83 |
| ^1B1 | 2 | 0.4925980 | 13.40427 | 108112.770 | 13.82 |
| ^1B1 | 3 | 0.6806166 | 18.52052 | 149378.080 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1070944 | 2.91419 | 23504.504 | 96.39 |
| ^3B1 | 2 | 0.4397521 | 11.96626 | 96514.430 | 31.31 |
| ^3B1 | 3 | 0.6778729 | 18.44586 | 148775.903 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1181042 | 3.21378 | 25920.869 | 83.83 |
| ^1B2 | 2 | 0.4925980 | 13.40427 | 108112.770 | 13.82 |
| ^1B2 | 3 | 0.6806166 | 18.52052 | 149378.080 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1070944 | 2.91419 | 23504.504 | 96.39 |
| ^3B2 | 2 | 0.4397521 | 11.96626 | 96514.430 | 31.31 |
| ^3B2 | 3 | 0.6778729 | 18.44586 | 148775.903 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4933354 | 13.42434 | 108274.602 | 0.11 |
| ^1A2 | 2 | 0.8378475 | 22.79899 | 183886.277 | 96.10 |
| ^1A2 | 3 | 0.8406062 | 22.87406 | 184491.724 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4393507 | 11.95534 | 96426.322 | 0.31 |
| ^3A2 | 2 | 0.8023316 | 21.83255 | 176091.427 | 99.03 |
| ^3A2 | 3 | 0.8399654 | 22.85662 | 184351.101 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8622670513
2 ^1A1 -459.7001412284
3 ^1A1 -459.6239649143
1 ^3A1 -460.0547341474
2 ^3A1 -459.6263287080
3 ^3A1 -459.4702942246
1 ^1B1 -460.0706951152
2 ^1B1 -459.6962012600
3 ^1B1 -459.5081826711
1 ^3B1 -460.0817048860
2 ^3B1 -459.7490471817
3 ^3B1 -459.5109263905
1 ^1B2 -460.0706951152
2 ^1B2 -459.6962012600
3 ^1B2 -459.5081826711
1 ^3B2 -460.0817048860
2 ^3B2 -459.7490471817
3 ^3B2 -459.5109263905
1 ^1A2 -459.6954638953
2 ^1A2 -459.3509517545
3 ^1A2 -459.3481931324
1 ^3A2 -459.7494486329
2 ^3A2 -459.3864677039
3 ^3A2 -459.3488338574
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 417.264 125.734
Date and time (Linux) : Thu Jan 16 08:25:04 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 57 seconds
Total wall time used in DALTON: 2 minutes 6 seconds
Date and time (Linux) : Thu Jan 16 08:25:04 2020
Host name : nazare094.cluster
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