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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 08:19:27 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 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.07563587 Isotope 1
1 : 0.00000000 0.00000000 -2.62436413 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.999748 0.000000 1.000000 0.000000
IC 1.999748 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 252721.36 MHz ( 8.429877 cm-1)
@ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562
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: 0.09 seconds
Total wall time used in HERMIT: 0.05 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
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
-0.296425 -0.222224 -0.149865 -0.020073
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 08:19:28 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -460.012196892 1.03D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003720
@ MULPOP H 0.06; Cl -0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.073287860 2.13D-01 -6.11D-02 5 2 2 0
Virial theorem: -V/T = 2.000029
@ MULPOP H 0.14; Cl -0.14;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.077659442 5.99D-02 -4.37D-03 5 2 2 0
Virial theorem: -V/T = 2.000736
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.078114565 1.52D-02 -4.55D-04 5 2 2 0
Virial theorem: -V/T = 2.000533
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.078157997 2.90D-03 -4.34D-05 5 2 2 0
Virial theorem: -V/T = 2.000556
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.078159388 6.98D-04 -1.39D-06 5 2 2 0
Virial theorem: -V/T = 2.000559
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.078159440 7.72D-05 -5.22D-08 5 2 2 0
Virial theorem: -V/T = 2.000561
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.078159441 1.07D-05 -8.33D-10 5 2 2 0
Virial theorem: -V/T = 2.000561
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.078159441 9.89D-07 -1.35D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.078159440946 9.89D-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 -104.85364827 -10.57274703 -8.04122196 -1.08938830 -0.58889012
0.10692487 0.50941201 0.72117608 0.85177061 0.98379648
1.22851638 2.21528846 3.19857096
2 B1 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
3 B2 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
4 A2 0.98379648
E(LUMO) : 0.10692487 au (symmetry 1)
- E(HOMO) : -0.46825034 au (symmetry 2)
------------------------------------------
gap : 0.57517520 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.078159440946
@ Nuclear repulsion: 6.296296296296
@ Electronic energy: -466.374455737243
@ Final gradient norm: 0.000000989497
Date and time (Linux) : Thu Jan 16 08:19:28 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 -0.0000 -0.0007 0.2349 0.6154 -0.4352 -1.8446
2 H :s -0.0000 -0.0007 0.0007 -0.0972 -0.1650 -1.0478 2.0308
3 H :pz 0.0000 0.0003 -0.0003 0.0228 0.0346 0.0034 0.0013
4 Cl :s 1.0000 0.0000 0.0000 -0.0004 0.0020 -0.0133 -0.0076
5 Cl :s 0.0001 -1.0013 0.0046 -0.0056 0.0060 -0.0751 -0.0419
6 Cl :s 0.0008 -0.0087 -0.0026 0.9373 -0.2407 0.1391 -0.0478
7 Cl :s 0.0002 -0.0013 0.0007 -0.0079 -0.1111 0.6846 -0.0826
8 Cl :pz -0.0000 0.0052 1.0001 0.0037 0.0071 0.0080 0.0157
9 Cl :pz 0.0000 0.0012 -0.0000 -0.0620 -0.7510 -0.4923 -0.0886
10 Cl :pz -0.0000 -0.0011 -0.0010 0.0188 0.0680 -0.5304 -0.1295
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
13 Cl :dzz -0.0003 0.0025 0.0002 0.0083 0.0369 -0.0440 -0.2230
Orbital 8 9 10 11 12 13
1 H :s 0.0560 -0.4391 0.0000 1.3085 0.8787 0.2416
2 H :s -0.1410 1.4842 -0.0000 -0.6714 0.1907 -0.4419
3 H :pz -0.1224 0.1988 0.0000 -0.2336 1.3256 0.2053
4 Cl :s 0.1062 0.1644 -0.0000 0.0631 0.0484 0.0033
5 Cl :s 0.6803 1.0684 -0.0000 0.4080 0.2850 0.6482
6 Cl :s 1.6575 2.4607 -0.0000 0.9049 0.3049 3.7190
7 Cl :s -2.3546 -4.0611 0.0000 -1.4454 -1.3934 0.2702
8 Cl :pz 0.1407 -0.1239 0.0000 -0.0881 0.0666 0.0301
9 Cl :pz 1.3545 -1.0976 0.0000 -0.6687 0.7287 0.2384
10 Cl :pz -1.6031 1.7434 -0.0000 1.0407 0.2099 -0.2858
11 Cl :dxx 0.1471 0.1266 -0.5000 0.3172 0.2901 -1.0362
12 Cl :dyy 0.1471 0.1266 0.5000 0.3172 0.2901 -1.0362
13 Cl :dzz 0.1565 0.2897 -0.0000 -0.4054 -0.4133 -1.1019
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0193 0.0267 -0.3148 0.9956
2 Cl :px 0.9999 0.0009 -0.1913 -0.0123 0.0212
3 Cl :px -0.0028 -0.9700 -1.8136 -0.0660 0.0890
4 Cl :px 0.0009 -0.0304 2.0582 0.1572 -0.2962
5 Cl :dxz -0.0002 0.0132 -0.0235 0.8877 0.5077
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0193 0.0267 -0.3148 0.9956
2 Cl :py 0.9999 0.0009 -0.1913 -0.0123 0.0212
3 Cl :py -0.0028 -0.9700 -1.8136 -0.0660 0.0890
4 Cl :py 0.0009 -0.0304 2.0582 0.1572 -0.2962
5 Cl :dyz -0.0002 0.0132 -0.0235 0.8877 0.5077
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 08:19:28 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -460.2359823618738233
Iter. 1: Coupled cluster CC2 energy : -460.2359773988067673
Iter. 2: Coupled cluster CC2 energy : -460.2365213499122660
Iter. 3: Coupled cluster CC2 energy : -460.2365620654463214
Iter. 4: Coupled cluster CC2 energy : -460.2365587313305468
Iter. 5: Coupled cluster CC2 energy : -460.2365587901395543
Iter. 6: Coupled cluster CC2 energy : -460.2365590243358042
Iter. 7: Coupled cluster CC2 energy : -460.2365590091326339
Iter. 8: Coupled cluster CC2 energy : -460.2365590020843342
CC2 energy converged to within 0.10D-07 is -460.236559002084
Final 2-norm of the CC vector function: 5.55339506D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total MP2 energy: -460.2359823619
Total CC2 energy: -460.2365590021
+--------------------------------------------+
! 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. 34
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 0.4440657082 12.0836425995
2 0.7918178973 21.5464610269
3 0.8048964624 21.9023468887
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.792493293913651
@@ 1 2 -459.444741104816785
@@ 1 3 -459.431662539644833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6615 %
Double Excitation Contribution : 2.3385 %
||T1||/||T2|| : 6.4623
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 | | 0.976931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.031994 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039335 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.057591 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.041683 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037397 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3927 %
Double Excitation Contribution : 8.6073 %
||T1||/||T2|| : 3.2585
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 | | -0.914292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.099628 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081411 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.091109 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.059627 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067519 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067519 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067519 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.059626 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.191199
Printed all double excitations greater than 0.058676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1881 %
Double Excitation Contribution : 2.8119 %
||T1||/||T2|| : 5.8791
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 | | 0.942698 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.039369 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.071496 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048212 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037451 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033537
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3045268608 8.2865974128
2 0.6961893380 18.9442755589
3 0.7170968535 19.5131979951
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.932032141236846
@@ 1 2 -459.540369664097000
@@ 1 3 -459.519462148629373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5765 %
Double Excitation Contribution (+/-): 0.1119 % / 0.3115 %
||T1||/||T2|| : 15.3347
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 | | 0.967390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017241 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019068 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016525 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.013015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5090 %
Double Excitation Contribution (+/-): 0.1105 % / 0.3805 %
||T1||/||T2|| : 14.2357
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 | | -0.263357 |
| 1 1 | 2 5 | 34 | | 0.925284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.020107 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016260 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015961 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.1092 % / 0.8051 %
||T1||/||T2|| : 10.4103
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 | | 0.759470 |
| 1 1 | 2 5 | 34 | | 0.266087 |
| 2 2 | 1 2 | 44 | | 0.322816 |
| 3 3 | 1 2 | 50 | | 0.322816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.024633 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.029069 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022221 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022221 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.022853 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.022853 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.022853 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.022853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550935951 6.9414498253
2 0.6399975687 17.4152197352
3 0.8217049994 22.3597304472
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.981465407002247
@@ 2 2 -459.596561433388388
@@ 2 3 -459.414854002637412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9591 %
Double Excitation Contribution : 3.0409 %
||T1||/||T2|| : 5.6467
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 | | 0.974776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.095000 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038672 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3355 %
Double Excitation Contribution : 3.6645 %
||T1||/||T2|| : 5.1273
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 | | 0.970537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.039363 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052457 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.040272 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.039741 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.097719 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8439 %
Double Excitation Contribution : 2.1561 %
||T1||/||T2|| : 6.7365
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 | | 0.984478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.034906 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.032982 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033734 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030418 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036264 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030645 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029367
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305536032 6.2736826785
2 0.6189446375 16.8423403358
3 0.7899836666 21.4965490707
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.006005398851926
@@ 2 2 -459.617614364581925
@@ 2 3 -459.446575335512762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2214 %
Double Excitation Contribution (+/-): 0.1685 % / 0.6101 %
||T1||/||T2|| : 11.2890
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 | | 0.980642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.040344 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8955 %
Double Excitation Contribution (+/-): 0.3168 % / 0.7877 %
||T1||/||T2|| : 9.4626
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 | | 0.975580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.021432 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021926 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040022 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.045941 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.1385 % / 0.4404 %
||T1||/||T2|| : 13.1052
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 | | 0.978675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020400 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015872 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016046 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015217
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550935951 6.9414498253
2 0.6399975687 17.4152197352
3 0.8217049994 22.3597304472
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.981465407002247
@@ 3 2 -459.596561433388388
@@ 3 3 -459.414854002637412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9591 %
Double Excitation Contribution : 3.0409 %
||T1||/||T2|| : 5.6467
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 | | 0.974776 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041538 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.095000 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3355 %
Double Excitation Contribution : 3.6645 %
||T1||/||T2|| : 5.1273
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 | | 0.970537 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.039363 |
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.040272 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052457 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.039741 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.097719 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8439 %
Double Excitation Contribution : 2.1561 %
||T1||/||T2|| : 6.7365
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 | | 0.984478 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033734 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.034906 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032982 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030418 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036264 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030645 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029367
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2305536032 6.2736826785
2 0.6189446375 16.8423403358
3 0.7899836666 21.4965490707
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.006005398851926
@@ 3 2 -459.617614364581925
@@ 3 3 -459.446575335512762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2214 %
Double Excitation Contribution (+/-): 0.1685 % / 0.6101 %
||T1||/||T2|| : 11.2890
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 | | 0.980642 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.040344 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8955 %
Double Excitation Contribution (+/-): 0.3168 % / 0.7877 %
||T1||/||T2|| : 9.4626
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 | | 0.975580 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.021432 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021926 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040022 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.045941 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.1385 % / 0.4404 %
||T1||/||T2|| : 13.1052
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 | | 0.978675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016046 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020400 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015872 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015217
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.866
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8534161052 23.2226335284
2 0.8544479885 23.2507125021
3 0.9366923770 25.4886961579
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.383142896927723
@@ 4 2 -459.382111013597353
@@ 4 3 -459.299866625056040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5109 %
Double Excitation Contribution : 1.4891 %
||T1||/||T2|| : 8.1336
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 | | -0.701201 |
| 3 2 | 1 2 | 9 | | 0.701201 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030392 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030392 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030392 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4700 %
Double Excitation Contribution : 1.5300 %
||T1||/||T2|| : 8.0226
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 | | 0.701172 |
| 3 2 | 1 2 | 9 | | 0.701172 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030394 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030394 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.025333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.024738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3500 %
Double Excitation Contribution : 1.6500 %
||T1||/||T2|| : 7.7204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | -0.700140 |
| 3 2 | 2 2 | 10 | | 0.700140 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031983 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031983 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031983 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031983 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.025839 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.025839 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.025839 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.025839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025691
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8150771313 22.1793769800
2 0.8564386935 23.3048823404
3 0.8987006329 24.4548882117
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.421481870805053
@@ 4 2 -459.380120308609719
@@ 4 3 -459.337858369180992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6232 %
Double Excitation Contribution (+/-): 0.0916 % / 0.2853 %
||T1||/||T2|| : 16.2591
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 | | 0.703887 |
| 3 2 | 1 2 | 9 | | 0.703887 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014139 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5531 %
Double Excitation Contribution (+/-): 0.0863 % / 0.3607 %
||T1||/||T2|| : 14.9246
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 | | 0.704915 |
| 3 2 | 1 2 | 9 | | -0.704915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010378 |
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.004173 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010051 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004611 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.004173 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005486 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004611 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.002744 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005486 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010051 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006384 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006686 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.002775 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.009004 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.006193 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006173 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.009004 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002781 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002853 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.004262 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.006392 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005362 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.002886 |
| 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | 0.002726 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.002886 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006173 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.009004 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.002886 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006384 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.004262 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006686 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.002775 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.002781 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.006392 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005362 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.009004 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.002886 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.006193 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002853 |
| 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | 0.002726 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005675 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005577 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006268 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011472 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.012758 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.004641 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003460 |
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.004377 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006247 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.004641 |
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.002857 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003834 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006550 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004215 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.002705 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004114 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003834 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003801 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005675 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005675 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.007674 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003460 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004606 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006550 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003801 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.004364 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005577 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005577 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005675 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005577 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011472 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006268 |
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.004377 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004016 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004215 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004268 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.004705 |
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003968 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.009123 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.003260 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003025 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005106 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006173 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.009123 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010744 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | (-) 1654 | -0.002687 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | -0.003307 |
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.005563 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004288 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.003994 |
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.003260 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.003383 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.004431 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.003509 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004861 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.003068 |
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.004353 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.004107 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003939 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.004162 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.009123 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.003260 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003719 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003818 |
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.003186 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004559 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003719 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.003818 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003025 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005106 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006173 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.009123 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | 0.003307 |
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.005563 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004288 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.003994 |
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.003260 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010744 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004559 |
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.003186 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004861 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.004162 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.003383 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.004431 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.003509 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.003068 |
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.004353 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.004107 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003939 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | (-) 1972 | 0.002687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.002674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6067 %
Double Excitation Contribution (+/-): 0.0897 % / 0.3037 %
||T1||/||T2|| : 15.9132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.700965 |
| 3 2 | 2 2 | 10 | | 0.700965 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015216 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015216 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.012617 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.012617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.012543
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 : -460.2365590020843342
Iter. 1: Coupled cluster CCSD energy : -460.2486248971796385
Iter. 2: Coupled cluster CCSD energy : -460.2519767018810626
Iter. 3: Coupled cluster CCSD energy : -460.2521583423010725
Iter. 4: Coupled cluster CCSD energy : -460.2521688584855610
Iter. 5: Coupled cluster CCSD energy : -460.2521593814659582
Iter. 6: Coupled cluster CCSD energy : -460.2521598170199582
Iter. 7: Coupled cluster CCSD energy : -460.2521598182787557
CCSD energy converged to within 0.10D-07 is -460.252159818279
Final 2-norm of the CC vector function: 7.12581394D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2365590021
Total CCSD energy: -460.2521598183
+--------------------------------------------+
! 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 0.4411543112 12.0044194569
2 0.7027768196 19.1235300515
3 0.7965725462 21.6758416051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.811005507117898
@@ 1 2 -459.549382998695592
@@ 1 3 -459.455587272102207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0529 %
Double Excitation Contribution : 3.9471 %
||T1||/||T2|| : 4.9330
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 | | 0.967273 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046852 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.095053 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056308 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.041886 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.041886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8534 %
Double Excitation Contribution : 34.1466 %
||T1||/||T2|| : 1.3887
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 | | -0.772152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.119212 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.200383 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.173894 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.248631 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.130529 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.248631 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.130529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.162300
Printed all double excitations greater than 0.116870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2373 %
Double Excitation Contribution : 5.7627 %
||T1||/||T2|| : 4.0439
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 | | 0.927222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.128717 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | 0.054108 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.065312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048011
--------------------------
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 0.3043054922 8.2805736650
2 0.6858272344 18.6623083774
3 0.6993767113 19.0310083985
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.947854326094102
@@ 1 2 -459.566332583861879
@@ 1 3 -459.552783106987249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3972 %
Double Excitation Contribution (+/-): 0.1148 % / 0.4880 %
||T1||/||T2|| : 12.8412
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 | | 0.966481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020943 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024749 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019827 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7452 %
Double Excitation Contribution (+/-): 0.0933 % / 2.1615 %
||T1||/||T2|| : 6.5841
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 | | -0.759669 |
| 1 1 | 2 5 | 34 | | 0.496113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.045140 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030573 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030573 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.034198 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.039752 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.039752 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.034198 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.039752 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.039752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5956 %
Double Excitation Contribution (+/-): 0.1497 % / 1.2547 %
||T1||/||T2|| : 8.3788
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 | | 0.404973 |
| 1 1 | 2 5 | 34 | | 0.850215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046350 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024157 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024157 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.025076 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.025076 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.025076 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.025076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023701
*******************************************************************************
--------------------------
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 0.2488264571 6.7709123250
2 0.6324478807 17.2097822735
3 0.7795679504 21.2131230171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.003333361206671
@@ 2 2 -459.619711937615762
@@ 2 3 -459.472591867843335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
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 | | 0.959807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.154595 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.051075 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8624 %
Double Excitation Contribution : 6.1376 %
||T1||/||T2|| : 3.9106
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 | | 0.955929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.057933 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056861 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.052630 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.137225 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.074301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193765
Printed all double excitations greater than 0.049548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9944 %
Double Excitation Contribution : 84.0056 %
||T1||/||T2|| : 0.4363
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 | | 0.158277 |
| 1 2 | 3 2 | 26 | | 0.329055 |
| 1 2 | 6 2 | 29 | | 0.116291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.844095 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.199730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.079986
Printed all double excitations greater than 0.183309
*******************************************************************************
--------------------------
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 0.2272577653 6.1839983654
2 0.6137440374 16.7008248093
3 0.7282185929 19.8158359198
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.024902053009782
@@ 2 2 -459.638415780842081
@@ 2 3 -459.523941225396015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1412 % / 1.1296 %
||T1||/||T2|| : 8.8141
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 | | 0.977445 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065301 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.024869 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4125 %
Double Excitation Contribution (+/-): 0.2790 % / 1.3085 %
||T1||/||T2|| : 7.8735
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 | | 0.971978 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027479 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.037141 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.068755 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5504 %
Double Excitation Contribution (+/-): 1.6588 % / 70.7908 %
||T1||/||T2|| : 0.6167
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 | | 0.213050 |
| 1 2 | 3 2 | 26 | | 0.384559 |
| 1 2 | 6 2 | 29 | | 0.230044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.778163 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.176469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.104977
Printed all double excitations greater than 0.170235
*******************************************************************************
--------------------------
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 0.2488264571 6.7709123250
2 0.6324478807 17.2097822735
3 0.7795679504 21.2131230171
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.003333361206671
@@ 3 2 -459.619711937615762
@@ 3 3 -459.472591867843335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2153 %
Double Excitation Contribution : 5.7847 %
||T1||/||T2|| : 4.0357
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 | | 0.959807 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067637 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.154595 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8624 %
Double Excitation Contribution : 6.1376 %
||T1||/||T2|| : 3.9106
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 | | 0.955929 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057933 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056861 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.052630 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.137225 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.074301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193765
Printed all double excitations greater than 0.049548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9944 %
Double Excitation Contribution : 84.0056 %
||T1||/||T2|| : 0.4363
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 | | 0.158277 |
| 1 3 | 3 2 | 28 | | 0.329055 |
| 1 3 | 6 2 | 31 | | 0.116291 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.844095 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.199730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.079986
Printed all double excitations greater than 0.183309
*******************************************************************************
--------------------------
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 0.2272577653 6.1839983654
2 0.6137440374 16.7008248093
3 0.7282185929 19.8158359198
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.024902053009782
@@ 3 2 -459.638415780842081
@@ 3 3 -459.523941225396015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7292 %
Double Excitation Contribution (+/-): 0.1412 % / 1.1296 %
||T1||/||T2|| : 8.8141
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 | | 0.977445 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065301 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.024869 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4125 %
Double Excitation Contribution (+/-): 0.2790 % / 1.3085 %
||T1||/||T2|| : 7.8735
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 | | 0.971978 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027479 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.037141 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.068755 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5504 %
Double Excitation Contribution (+/-): 1.6588 % / 70.7908 %
||T1||/||T2|| : 0.6167
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 | | 0.213050 |
| 1 3 | 3 2 | 28 | | 0.384559 |
| 1 3 | 6 2 | 31 | | 0.230044 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.778163 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.176469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.104977
Printed all double excitations greater than 0.170235
*******************************************************************************
--------------------------
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 0.7608239237 20.7030721043
2 0.8455060051 23.0073887573
3 0.8495878683 23.1184619035
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.491335894563747
@@ 4 2 -459.406653813152332
@@ 4 3 -459.402571950013737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0310 %
Double Excitation Contribution : 97.9690 %
||T1||/||T2|| : 0.1440
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 | | -0.089489 |
| 2 3 | 2 2 | 16 | | -0.046167 |
| 3 2 | 1 2 | 9 | | -0.089489 |
| 3 2 | 2 2 | 10 | | -0.046167 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.921909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.028502
Printed all double excitations greater than 0.197959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9015 %
Double Excitation Contribution : 3.0985 %
||T1||/||T2|| : 5.5922
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 | | -0.695803 |
| 3 2 | 1 2 | 9 | | 0.695803 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038300 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038300 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038300 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3289 %
Double Excitation Contribution : 3.6711 %
||T1||/||T2|| : 5.1225
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 | | 0.693024 |
| 3 2 | 1 2 | 9 | | 0.693024 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.093492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038320
*******************************************************************************
--------------------------
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 0.7060919859 19.2137403172
2 0.8101182859 22.0444399321
3 0.8484783964 23.0882716388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.546067832331971
@@ 4 2 -459.442041532416454
@@ 4 3 -459.403681421860995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5640 %
Double Excitation Contribution (+/-): 0.3888 % / 96.0472 %
||T1||/||T2|| : 0.1922
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 | | -0.114076 |
| 2 3 | 2 2 | 16 | | -0.069066 |
| 3 2 | 1 2 | 9 | | 0.114076 |
| 3 2 | 2 2 | 10 | | 0.069066 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.913217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.037757
Printed all double excitations greater than 0.196404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3198 %
Double Excitation Contribution (+/-): 0.0999 % / 0.5803 %
||T1||/||T2|| : 12.0833
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 | | 0.703253 |
| 3 2 | 1 2 | 9 | | 0.703253 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018341 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0279 %
Double Excitation Contribution (+/-): 0.1403 % / 0.8318 %
||T1||/||T2|| : 10.0931
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 | | 0.702921 |
| 3 2 | 1 2 | 9 | | -0.702921 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.030098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019719
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 : -460.2521598182787557
Iter. 1: Coupled cluster CC3 energy : -460.2547468969326587
Iter. 2: Coupled cluster CC3 energy : -460.2549458779951124
Iter. 3: Coupled cluster CC3 energy : -460.2550266978653326
Iter. 4: Coupled cluster CC3 energy : -460.2550289138378048
Iter. 5: Coupled cluster CC3 energy : -460.2550266819528701
Iter. 6: Coupled cluster CC3 energy : -460.2550262035418314
Iter. 7: Coupled cluster CC3 energy : -460.2550260757319620
Iter. 8: Coupled cluster CC3 energy : -460.2550260849732240
CC3 energy converged to within 0.10D-07 is -460.255026084973
Final 2-norm of the CC vector function: 5.44361629D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2521598183
Total CC3 energy: -460.2550260850
+--------------------------------------------+
! 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= 0.796573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4380911396 11.9210663194
2 0.6634169132 18.0524925173
3 0.7740638835 21.0633497376
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.816934945345110
@@ 1 2 -459.591609171744381
@@ 1 3 -459.480962201451746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4793 %
Double Excitation Contribution : 4.5207 %
||T1||/||T2|| : 4.5957
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 | | 0.964403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045788 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049520 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108776 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059270 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044003 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0708 %
Double Excitation Contribution : 57.9292 %
||T1||/||T2|| : 0.8522
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 | | -0.612071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.240997 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.168416 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.405550 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.167326 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.405551 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.167327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9198
Printed all single excitations greater than 0.129724
Printed all double excitations greater than 0.152222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9057 %
Double Excitation Contribution : 51.0943 %
||T1||/||T2|| : 0.9783
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 | | -0.634292 |
| 1 1 | 2 5 | 34 | | 0.183113 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.222341 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.220655 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.370682 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.370890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8994
Printed all single excitations greater than 0.139865
Printed all double excitations greater than 0.142961
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= 0.774064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438131 11.922139
2 0.663943 18.066803
3 0.667136 18.153699
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= 0.667136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438306 11.926903
2 0.666256 18.129761
3 0.671586 18.274785
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= 0.671586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438299 11.926730
2 0.666166 18.127295
3 0.671413 18.270087
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= 0.671413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438300 11.926736
2 0.666168 18.127359
3 0.671419 18.270250
Converged root to diff. -0.000006 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.583606744270298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5088 %
Double Excitation Contribution : 4.4912 %
||T1||/||T2|| : 4.6115
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 | | 0.964557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045395 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049395 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108097 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043912 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5074 %
Double Excitation Contribution : 56.4926 %
||T1||/||T2|| : 0.8776
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 | | -0.622718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239844 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169950 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396499 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166487 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396499 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.131920
Printed all double excitations greater than 0.150323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8775 %
Double Excitation Contribution : 99.1225 %
||T1||/||T2|| : 0.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | -0.050072 |
| 2 2 | 2 2 | 45 | | -0.043169 |
| 3 3 | 1 2 | 50 | | 0.050073 |
| 3 3 | 2 2 | 51 | | 0.043169 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.636526 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.214709 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.636527 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.018735
Printed all double excitations greater than 0.199121
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= 0.666168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438307 11.926928
2 0.666276 18.130292
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= 0.666276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438306 11.926924
2 0.666275 18.130253
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.588751542822820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5094 %
Double Excitation Contribution : 4.4906 %
||T1||/||T2|| : 4.6118
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 | | 0.964561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045386 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049394 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108085 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043910 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5593 %
Double Excitation Contribution : 56.4407 %
||T1||/||T2|| : 0.8785
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 | | -0.623102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239728 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169973 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396183 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166494 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396183 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.131999
Printed all double excitations greater than 0.150254
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438648 11.936230
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438648 11.936220
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.816378042957581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5575 %
Double Excitation Contribution : 4.4425 %
||T1||/||T2|| : 4.6379
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 | | 0.964808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.044809 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049197 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.106903 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058990 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043757 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
--------------------------
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= 0.699377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3040417935 8.2733980600
2 0.6825513807 18.5731678622
3 0.6980429472 18.9947148309
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.950984291428597
@@ 1 2 -459.572474704311219
@@ 1 3 -459.556983137788507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3478 %
Double Excitation Contribution (+/-): 0.1208 % / 0.5314 %
||T1||/||T2|| : 12.3423
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 | | 0.966505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1584 %
Double Excitation Contribution (+/-): 0.1081 % / 2.7335 %
||T1||/||T2|| : 5.8473
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 | | -0.781973 |
| 1 1 | 2 5 | 34 | | 0.450828 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053908 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034787 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034787 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037183 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045195 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045195 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037183 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045195 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4109 %
Double Excitation Contribution (+/-): 0.1702 % / 1.4189 %
||T1||/||T2|| : 7.8695
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 | | 0.380937 |
| 1 1 | 2 5 | 34 | | 0.863571 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051642 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025223 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025223 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026219 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026219 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026219 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025212
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= 0.698043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304042 8.273405
2 0.682551 18.573165
3 0.698042 18.994702
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.556983596264786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3478 %
Double Excitation Contribution (+/-): 0.1208 % / 0.5314 %
||T1||/||T2|| : 12.3423
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 | | 0.966505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1582 %
Double Excitation Contribution (+/-): 0.1081 % / 2.7337 %
||T1||/||T2|| : 5.8471
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 | | -0.781999 |
| 1 1 | 2 5 | 34 | | 0.450770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053909 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034789 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034789 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037184 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045197 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045197 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037184 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045197 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.197138
Printed all double excitations greater than 0.033715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4110 %
Double Excitation Contribution (+/-): 0.1702 % / 1.4188 %
||T1||/||T2|| : 7.8698
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 | | 0.380892 |
| 1 1 | 2 5 | 34 | | 0.863596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051640 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025221 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025221 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026216 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026216 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026216 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025211
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= 0.682551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304046 8.273523
2 0.682576 18.573847
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.572449736630176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3479 %
Double Excitation Contribution (+/-): 0.1207 % / 0.5314 %
||T1||/||T2|| : 12.3430
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023082 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026238 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1604 %
Double Excitation Contribution (+/-): 0.1080 % / 2.7315 %
||T1||/||T2|| : 5.8495
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 | | -0.782035 |
| 1 1 | 2 5 | 34 | | 0.450749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053872 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034774 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034774 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037172 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045182 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045182 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037172 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045182 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.197140
Printed all double excitations greater than 0.033702
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304243 8.278886
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304243 8.278885
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 -459.950782646494702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3542 %
Double Excitation Contribution (+/-): 0.1200 % / 0.5258 %
||T1||/||T2|| : 12.4034
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 | | 0.966497 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022773 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026053 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020474 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016073
*******************************************************************************
--------------------------
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= 0.779568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450508405 6.6681725724
2 0.6294386025 17.1278956494
3 0.7208825081 19.6162108983
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.009975244450345
@@ 2 2 -459.625587482465164
@@ 2 3 -459.534143576866597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0150 %
Double Excitation Contribution : 6.9850 %
||T1||/||T2|| : 3.6492
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 | | 0.953118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.180102 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056485 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6165 %
Double Excitation Contribution : 7.3835 %
||T1||/||T2|| : 3.5417
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 | | 0.948947 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061291 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061364 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055715 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.163121 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0943 %
Double Excitation Contribution : 92.9057 %
||T1||/||T2|| : 0.2763
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 | | 0.171606 |
| 1 2 | 2 2 | 25 | | 0.090473 |
| 1 2 | 3 2 | 26 | | 0.137890 |
| 1 2 | 6 2 | 29 | | 0.105488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.902320 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.053270
Printed all double excitations greater than 0.192775
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= 0.720883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245147 6.670776
2 0.629485 17.129167
3 0.722342 19.655920
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= 0.722342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245145 6.670722
2 0.629486 17.129176
3 0.722306 19.654947
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.532720048398119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0464 %
Double Excitation Contribution : 6.9536 %
||T1||/||T2|| : 3.6580
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 | | 0.953295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.179424 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056377 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6464 %
Double Excitation Contribution : 7.3536 %
||T1||/||T2|| : 3.5495
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 | | 0.949115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061313 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061250 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055657 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.162435 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1400 %
Double Excitation Contribution : 92.8600 %
||T1||/||T2|| : 0.2773
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 | | 0.171401 |
| 1 2 | 2 2 | 25 | | 0.090061 |
| 1 2 | 3 2 | 26 | | 0.139559 |
| 1 2 | 6 2 | 29 | | 0.105870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.901683 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.195294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.053442
Printed all double excitations greater than 0.192728
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= 0.629486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245288 6.674615
2 0.629560 17.131209
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.625465701173084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0936 %
Double Excitation Contribution : 6.9064 %
||T1||/||T2|| : 3.6714
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 | | 0.953560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.178419 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056200 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6901 %
Double Excitation Contribution : 7.3099 %
||T1||/||T2|| : 3.5609
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 | | 0.949359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061334 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061088 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055569 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.161441 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054074
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245825 6.689234
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245824 6.689217
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.009201858960012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2534 %
Double Excitation Contribution : 6.7466 %
||T1||/||T2|| : 3.7178
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 | | 0.954458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.175008 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.055599 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193136
Printed all double excitations greater than 0.051948
*******************************************************************************
--------------------------
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= 0.728219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246565740 6.1132163500
2 0.6114432019 16.6382158896
3 0.6690898556 18.2068611304
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.030369510989090
@@ 2 2 -459.643582883069769
@@ 2 3 -459.585936229423226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4886 %
Double Excitation Contribution (+/-): 0.1553 % / 1.3560 %
||T1||/||T2|| : 8.0725
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 | | 0.975723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076529 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027436 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.3900 % / 1.5948 %
||T1||/||T2|| : 7.0272
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 | | 0.969733 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029422 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047575 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081335 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2554 %
Double Excitation Contribution (+/-): 1.6936 % / 80.0510 %
||T1||/||T2|| : 0.4726
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 | | 0.241735 |
| 1 2 | 2 2 | 25 | | 0.126272 |
| 1 2 | 3 2 | 26 | | 0.229286 |
| 1 2 | 6 2 | 29 | | 0.210762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.839609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.085453
Printed all double excitations greater than 0.180825
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= 0.669090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224726 6.115111
2 0.611475 16.639094
3 0.670527 18.245979
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= 0.670527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224726 6.115096
2 0.611478 16.639156
3 0.670496 18.245125
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.584530065955505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.1550 % / 1.3500 %
||T1||/||T2|| : 8.0899
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 | | 0.975772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076219 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027383 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.3866 % / 1.5882 %
||T1||/||T2|| : 7.0454
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 | | 0.969795 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029395 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047278 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081049 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3305 %
Double Excitation Contribution (+/-): 1.6988 % / 79.9707 %
||T1||/||T2|| : 0.4738
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 | | 0.241340 |
| 1 2 | 2 2 | 25 | | 0.125405 |
| 1 2 | 3 2 | 26 | | 0.230906 |
| 1 2 | 6 2 | 29 | | 0.211387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.838813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.085628
Printed all double excitations greater than 0.180742
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= 0.611478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224793 6.116942
2 0.611510 16.640045
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.643515655598321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution (+/-): 0.1545 % / 1.3453 %
||T1||/||T2|| : 8.1039
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 | | 0.975813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076010 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027347 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.3833 % / 1.5815 %
||T1||/||T2|| : 7.0638
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 | | 0.969850 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029363 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.046975 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.080737 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225200 6.128004
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225200 6.128002
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.029826132960977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution (+/-): 0.1527 % / 1.3128 %
||T1||/||T2|| : 8.1998
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 | | 0.976059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.074360 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027046 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
*******************************************************************************
--------------------------
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= 0.779568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450508405 6.6681725724
2 0.6294386025 17.1278956494
3 0.7208825081 19.6162108983
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.009975244450345
@@ 3 2 -459.625587482465164
@@ 3 3 -459.534143576866597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0150 %
Double Excitation Contribution : 6.9850 %
||T1||/||T2|| : 3.6492
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 | | 0.953118 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072288 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.180102 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6165 %
Double Excitation Contribution : 7.3835 %
||T1||/||T2|| : 3.5417
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 | | 0.948947 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061291 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061364 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055715 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.163121 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192475
Printed all double excitations greater than 0.054345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0943 %
Double Excitation Contribution : 92.9057 %
||T1||/||T2|| : 0.2763
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 | | 0.171606 |
| 1 3 | 2 2 | 27 | | 0.090473 |
| 1 3 | 3 2 | 28 | | 0.137890 |
| 1 3 | 6 2 | 31 | | 0.105488 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.902320 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.053270
Printed all double excitations greater than 0.192775
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= 0.720883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245147 6.670776
2 0.629485 17.129167
3 0.722342 19.655920
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= 0.722342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245145 6.670722
2 0.629486 17.129176
3 0.722306 19.654947
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.532720048398119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0464 %
Double Excitation Contribution : 6.9536 %
||T1||/||T2|| : 3.6580
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 | | 0.953295 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072208 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.179424 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6464 %
Double Excitation Contribution : 7.3536 %
||T1||/||T2|| : 3.5495
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 | | 0.949115 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061313 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061250 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055657 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.162435 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1400 %
Double Excitation Contribution : 92.8600 %
||T1||/||T2|| : 0.2773
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 | | 0.171401 |
| 1 3 | 2 2 | 27 | | 0.090061 |
| 1 3 | 3 2 | 28 | | 0.139559 |
| 1 3 | 6 2 | 31 | | 0.105870 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.901683 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.195294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.053442
Printed all double excitations greater than 0.192728
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= 0.629486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245288 6.674615
2 0.629560 17.131209
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.625465701173141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0936 %
Double Excitation Contribution : 6.9064 %
||T1||/||T2|| : 3.6714
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 | | 0.953560 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072059 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.178419 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6901 %
Double Excitation Contribution : 7.3099 %
||T1||/||T2|| : 3.5609
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 | | 0.949359 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061334 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061088 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055569 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.161441 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054074
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245825 6.689234
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245824 6.689217
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.009201858960012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2534 %
Double Excitation Contribution : 6.7466 %
||T1||/||T2|| : 3.7178
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 | | 0.954458 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071555 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.175008 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193136
Printed all double excitations greater than 0.051948
*******************************************************************************
--------------------------
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= 0.728219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246565740 6.1132163500
2 0.6114432019 16.6382158896
3 0.6690898556 18.2068611304
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.030369510989090
@@ 3 2 -459.643582883069769
@@ 3 3 -459.585936229423226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4886 %
Double Excitation Contribution (+/-): 0.1553 % / 1.3560 %
||T1||/||T2|| : 8.0725
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 | | 0.975723 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076529 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027436 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.3900 % / 1.5948 %
||T1||/||T2|| : 7.0272
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 | | 0.969733 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029422 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047575 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081335 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2554 %
Double Excitation Contribution (+/-): 1.6936 % / 80.0510 %
||T1||/||T2|| : 0.4726
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 | | 0.241735 |
| 1 3 | 2 2 | 27 | | 0.126272 |
| 1 3 | 3 2 | 28 | | 0.229286 |
| 1 3 | 6 2 | 31 | | 0.210762 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.839609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.085453
Printed all double excitations greater than 0.180825
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= 0.669090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224726 6.115111
2 0.611475 16.639094
3 0.670527 18.245979
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= 0.670527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224726 6.115096
2 0.611478 16.639156
3 0.670496 18.245125
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.584530065955505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.1550 % / 1.3500 %
||T1||/||T2|| : 8.0899
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 | | 0.975772 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076219 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027383 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.3866 % / 1.5882 %
||T1||/||T2|| : 7.0454
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 | | 0.969795 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029395 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047278 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081049 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3305 %
Double Excitation Contribution (+/-): 1.6988 % / 79.9707 %
||T1||/||T2|| : 0.4738
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 | | 0.241340 |
| 1 3 | 2 2 | 27 | | 0.125405 |
| 1 3 | 3 2 | 28 | | 0.230906 |
| 1 3 | 6 2 | 31 | | 0.211387 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.838813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.085628
Printed all double excitations greater than 0.180742
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= 0.611478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224793 6.116942
2 0.611510 16.640045
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.643515655598321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5002 %
Double Excitation Contribution (+/-): 0.1545 % / 1.3453 %
||T1||/||T2|| : 8.1039
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 | | 0.975813 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076010 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027347 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.3833 % / 1.5815 %
||T1||/||T2|| : 7.0638
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 | | 0.969850 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029363 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.046975 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.080737 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225200 6.128004
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225200 6.128002
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.029826132960977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution (+/-): 0.1527 % / 1.3128 %
||T1||/||T2|| : 8.1998
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 | | 0.976059 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.074360 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027046 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
*******************************************************************************
--------------------------
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= 0.849588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6636881954 18.0598744812
2 0.8431082502 22.9421425258
3 0.8465379179 23.0354685328
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.591337889553643
@@ 4 2 -459.411917834809230
@@ 4 3 -459.408488167053235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4375 %
Double Excitation Contribution : 99.5625 %
||T1||/||T2|| : 0.0663
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 | | -0.034682 |
| 2 3 | 2 2 | 16 | | -0.031240 |
| 3 2 | 1 2 | 9 | | -0.034682 |
| 3 2 | 2 2 | 10 | | -0.031240 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.013229
Printed all double excitations greater than 0.199562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6857 %
Double Excitation Contribution : 3.3143 %
||T1||/||T2|| : 5.4011
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 | | -0.695079 |
| 3 2 | 1 2 | 9 | | 0.695079 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7361 %
Double Excitation Contribution : 3.2639 %
||T1||/||T2|| : 5.4441
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 | | 0.694827 |
| 3 2 | 1 2 | 9 | | 0.694827 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036132
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= 0.846538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.663833 18.063820
2 0.843111 22.942214
3 0.846541 23.035564
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 -459.408484667883442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4382 %
Double Excitation Contribution : 99.5618 %
||T1||/||T2|| : 0.0663
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 | | -0.034729 |
| 2 3 | 2 2 | 16 | | -0.031238 |
| 3 2 | 1 2 | 9 | | -0.034729 |
| 3 2 | 2 2 | 10 | | -0.031238 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.013239
Printed all double excitations greater than 0.199561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6857 %
Double Excitation Contribution : 3.3143 %
||T1||/||T2|| : 5.4011
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 | | -0.695079 |
| 3 2 | 1 2 | 9 | | 0.695079 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7358 %
Double Excitation Contribution : 3.2642 %
||T1||/||T2|| : 5.4438
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 | | 0.694825 |
| 3 2 | 1 2 | 9 | | 0.694825 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036134
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= 0.843111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.663995 18.068224
2 0.843114 22.942294
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.411912283617596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4386 %
Double Excitation Contribution : 99.5614 %
||T1||/||T2|| : 0.0664
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 | | -0.034744 |
| 2 3 | 2 2 | 16 | | -0.031256 |
| 3 2 | 1 2 | 9 | | -0.034744 |
| 3 2 | 2 2 | 10 | | -0.031256 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.013245
Printed all double excitations greater than 0.199561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6857 %
Double Excitation Contribution : 3.3143 %
||T1||/||T2|| : 5.4011
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 | | -0.695079 |
| 3 2 | 1 2 | 9 | | 0.695079 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036410
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.663995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671711 18.278177
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.671711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671406 18.269878
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.671406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.671418 18.270208
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.583608284542379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4844 %
Double Excitation Contribution : 99.5156 %
||T1||/||T2|| : 0.0698
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 | | -0.037214 |
| 2 3 | 2 2 | 16 | | -0.032060 |
| 3 2 | 1 2 | 9 | | -0.037214 |
| 3 2 | 2 2 | 10 | | -0.032060 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.945290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.013919
Printed all double excitations greater than 0.199515
*******************************************************************************
--------------------------
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= 0.848478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6076079106 16.5338523035
2 0.8076257801 21.9766154002
3 0.8458307214 23.0162247356
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.647418174404891
@@ 4 2 -459.447400304870769
@@ 4 3 -459.409195363611673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9779 %
Double Excitation Contribution (+/-): 0.2904 % / 98.7317 %
||T1||/||T2|| : 0.0994
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 | | -0.050799 |
| 2 3 | 2 2 | 16 | | -0.047859 |
| 3 2 | 1 2 | 9 | | 0.050799 |
| 3 2 | 2 2 | 10 | | 0.047859 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.019778
Printed all double excitations greater than 0.199020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.1034 % / 0.6378 %
||T1||/||T2|| : 11.5723
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 | | 0.703126 |
| 3 2 | 1 2 | 9 | | 0.703126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9562 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8378 %
||T1||/||T2|| : 9.7365
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 | | 0.702893 |
| 3 2 | 1 2 | 9 | | -0.702893 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020434
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= 0.845831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607738 16.537383
2 0.807628 21.976665
3 0.845833 23.016279
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.409193376764335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9789 %
Double Excitation Contribution (+/-): 0.2904 % / 98.7307 %
||T1||/||T2|| : 0.0994
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 | | -0.050851 |
| 2 3 | 2 2 | 16 | | -0.047857 |
| 3 2 | 1 2 | 9 | | 0.050851 |
| 3 2 | 2 2 | 10 | | 0.047857 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.019788
Printed all double excitations greater than 0.199019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2588 %
Double Excitation Contribution (+/-): 0.1034 % / 0.6378 %
||T1||/||T2|| : 11.5723
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 | | 0.703126 |
| 3 2 | 1 2 | 9 | | 0.703126 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9561 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8379 %
||T1||/||T2|| : 9.7363
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 | | 0.702893 |
| 3 2 | 1 2 | 9 | | -0.702893 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020434
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= 0.807628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609577 16.587431
2 0.807666 21.977699
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 -459.447360478436906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0000 %
Double Excitation Contribution (+/-): 0.2925 % / 98.7076 %
||T1||/||T2|| : 0.1005
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 | | -0.051608 |
| 2 3 | 2 2 | 16 | | -0.048146 |
| 3 2 | 1 2 | 9 | | 0.051608 |
| 3 2 | 2 2 | 10 | | 0.048146 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.943817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.020000
Printed all double excitations greater than 0.198998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2595 %
Double Excitation Contribution (+/-): 0.1033 % / 0.6372 %
||T1||/||T2|| : 11.5774
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 | | 0.703128 |
| 3 2 | 1 2 | 9 | | 0.703128 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018639 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017211
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618029 16.817430
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617702 16.808535
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.617702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617715 16.808877
Converged root to diff. -0.000013 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.637311193650760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1025 %
Double Excitation Contribution (+/-): 0.3005 % / 98.5970 %
||T1||/||T2|| : 0.1056
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 | | -0.055311 |
| 2 3 | 2 2 | 16 | | -0.049335 |
| 3 2 | 1 2 | 9 | | 0.055311 |
| 3 2 | 2 2 | 10 | | 0.049335 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.941427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.021000
Printed all double excitations greater than 0.198894
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0781594409
Total MP2 energy: -460.2359823619
Total CC2 energy: -460.2365590021
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4440657 | 12.08364 | 97461.157 | 97.66 |
| ^1A1 | 2 | 0.7918179 | 21.54646 | 173783.940 | 91.39 |
| ^1A1 | 3 | 0.8048965 | 21.90235 | 176654.353 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3045269 | 8.28660 | 66835.920 | 99.58 |
| ^3A1 | 2 | 0.6961893 | 18.94428 | 152795.897 | 99.51 |
| ^3A1 | 3 | 0.7170969 | 19.51320 | 157384.566 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 |
| ^1B1 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 |
| ^1B1 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 |
| ^3B1 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 |
| ^3B1 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 |
| ^1B2 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 |
| ^1B2 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 |
| ^3B2 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 |
| ^3B2 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8534161 | 23.22263 | 187303.183 | 98.51 |
| ^1A2 | 2 | 0.8544480 | 23.25071 | 187529.656 | 98.47 |
| ^1A2 | 3 | 0.9366924 | 25.48870 | 205580.212 | 98.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8150771 | 22.17938 | 178888.751 | 99.62 |
| ^3A2 | 2 | 0.8564387 | 23.30488 | 187966.565 | 99.55 |
| ^3A2 | 3 | 0.8987006 | 24.45489 | 197241.988 | 99.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.7924932939
2 ^1A1 -459.4447411048
3 ^1A1 -459.4316625396
1 ^3A1 -459.9320321412
2 ^3A1 -459.5403696641
3 ^3A1 -459.5194621486
1 ^1B1 -459.9814654070
2 ^1B1 -459.5965614334
3 ^1B1 -459.4148540026
1 ^3B1 -460.0060053989
2 ^3B1 -459.6176143646
3 ^3B1 -459.4465753355
1 ^1B2 -459.9814654070
2 ^1B2 -459.5965614334
3 ^1B2 -459.4148540026
1 ^3B2 -460.0060053989
2 ^3B2 -459.6176143646
3 ^3B2 -459.4465753355
1 ^1A2 -459.3831428969
2 ^1A2 -459.3821110136
3 ^1A2 -459.2998666251
1 ^3A2 -459.4214818708
2 ^3A2 -459.3801203086
3 ^3A2 -459.3378583692
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2365590021
Total CCSD energy: -460.2521598183
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4411543 | 12.00442 | 96822.179 | 96.05 |
| ^1A1 | 2 | 0.7027768 | 19.12353 | 154241.682 | 65.85 |
| ^1A1 | 3 | 0.7965725 | 21.67584 | 174827.464 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3043055 | 8.28057 | 66787.335 | 99.40 |
| ^3A1 | 2 | 0.6858272 | 18.66231 | 150521.678 | 97.75 |
| ^3A1 | 3 | 0.6993767 | 19.03101 | 153495.444 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 |
| ^1B1 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 |
| ^1B1 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 |
| ^3B1 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 |
| ^3B1 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 |
| ^1B2 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 |
| ^1B2 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 |
| ^3B2 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 |
| ^3B2 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7608239 | 20.70307 | 166981.549 | 2.03 |
| ^1A2 | 2 | 0.8455060 | 23.00739 | 185567.117 | 96.90 |
| ^1A2 | 3 | 0.8495879 | 23.11846 | 186462.982 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.7060920 | 19.21374 | 154969.277 | 3.56 |
| ^3A2 | 2 | 0.8101183 | 22.04444 | 177800.411 | 99.32 |
| ^3A2 | 3 | 0.8484784 | 23.08827 | 186219.482 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8110055071
2 ^1A1 -459.5493829987
3 ^1A1 -459.4555872721
1 ^3A1 -459.9478543261
2 ^3A1 -459.5663325839
3 ^3A1 -459.5527831070
1 ^1B1 -460.0033333612
2 ^1B1 -459.6197119376
3 ^1B1 -459.4725918678
1 ^3B1 -460.0249020530
2 ^3B1 -459.6384157808
3 ^3B1 -459.5239412254
1 ^1B2 -460.0033333612
2 ^1B2 -459.6197119376
3 ^1B2 -459.4725918678
1 ^3B2 -460.0249020530
2 ^3B2 -459.6384157808
3 ^3B2 -459.5239412254
1 ^1A2 -459.4913358946
2 ^1A2 -459.4066538132
3 ^1A2 -459.4025719500
1 ^3A2 -459.5460678323
2 ^3A2 -459.4420415324
3 ^3A2 -459.4036814219
Total SCF energy: -460.0781594409
Total RSTAR energy: -460.2521598183
Total CC3 energy: -460.2550260850
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4386480 | 11.93622 | 96272.116 | 95.56 |
| ^1A1 | 2 | 0.6662745 | 18.13025 | 146230.358 | 43.56 |
| ^1A1 | 3 | 0.6714193 | 18.27025 | 147359.511 | 0.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3042434 | 8.27889 | 66773.716 | 99.35 |
| ^3A1 | 2 | 0.6825763 | 18.57385 | 149808.191 | 97.16 |
| ^3A1 | 3 | 0.6980425 | 18.99470 | 153202.616 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 |
| ^1B1 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 |
| ^1B1 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 |
| ^3B1 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 |
| ^3B1 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 |
| ^1B2 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 |
| ^1B2 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 |
| ^3B2 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 |
| ^3B2 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6714178 | 18.27021 | 147359.173 | 0.48 |
| ^1A2 | 2 | 0.8431138 | 22.94229 | 185042.089 | 96.69 |
| ^1A2 | 3 | 0.8465414 | 23.03556 | 185794.364 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6177149 | 16.80888 | 135572.747 | 1.10 |
| ^3A2 | 2 | 0.8076656 | 21.97770 | 177262.110 | 99.26 |
| ^3A2 | 3 | 0.8458327 | 23.01628 | 185638.820 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8163780430
2 ^1A1 -459.5887515428
3 ^1A1 -459.5836067443
1 ^3A1 -459.9507826465
2 ^3A1 -459.5724497366
3 ^3A1 -459.5569835963
1 ^1B1 -460.0092018590
2 ^1B1 -459.6254657012
3 ^1B1 -459.5327200484
1 ^3B1 -460.0298261330
2 ^3B1 -459.6435156556
3 ^3B1 -459.5845300660
1 ^1B2 -460.0092018590
2 ^1B2 -459.6254657012
3 ^1B2 -459.5327200484
1 ^3B2 -460.0298261330
2 ^3B2 -459.6435156556
3 ^3B2 -459.5845300660
1 ^1A2 -459.5836082845
2 ^1A2 -459.4119122836
3 ^1A2 -459.4084846679
1 ^3A2 -459.6373111937
2 ^3A2 -459.4473604784
3 ^3A2 -459.4091933768
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 455.448 144.526
Date and time (Linux) : Thu Jan 16 08:21:52 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 36 seconds
Total wall time used in DALTON: 2 minutes 25 seconds
Date and time (Linux) : Thu Jan 16 08:21:52 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink