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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:19:27 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 2.800
*******************************************************************
*********** 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 0.07843720 Isotope 1
1 : 0.00000000 0.00000000 -2.72156280 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 -2.7215627969
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.150621 0.000000 1.000000 0.000000
IC 2.150621 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 234992.18 MHz ( 7.838495 cm-1)
@ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917
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: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884288 -10.685276 -8.072520 -2.445829 -0.685549
-0.301842 -0.222224 -0.158249 -0.020371
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 08:19:27 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 -460.008152154 1.01D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003797
@ MULPOP H 0.06; Cl -0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.065771017 2.08D-01 -5.76D-02 5 2 2 0
Virial theorem: -V/T = 2.000109
@ MULPOP H 0.15; Cl -0.15;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.069875531 5.87D-02 -4.10D-03 5 2 2 0
Virial theorem: -V/T = 2.000836
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.070306954 1.49D-02 -4.31D-04 5 2 2 0
Virial theorem: -V/T = 2.000628
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.070348562 2.93D-03 -4.16D-05 5 2 2 0
Virial theorem: -V/T = 2.000651
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 6 -460.070350011 6.89D-04 -1.45D-06 5 2 2 0
Virial theorem: -V/T = 2.000655
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.070350062 6.93D-05 -5.09D-08 5 2 2 0
Virial theorem: -V/T = 2.000657
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.070350063 1.02D-05 -6.60D-10 5 2 2 0
Virial theorem: -V/T = 2.000657
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.070350063 9.76D-07 -1.21D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.070350062543 9.76D-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 -104.85541632 -10.57369917 -8.04210206 -1.08307698 -0.57805513
0.09222506 0.51581971 0.72131630 0.84043951 0.98464993
1.19374136 2.15810511 3.18757071
2 B1 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996
3 B2 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996
4 A2 0.98464993
E(LUMO) : 0.09222506 au (symmetry 1)
- E(HOMO) : -0.46725152 au (symmetry 2)
------------------------------------------
gap : 0.55947658 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: -460.070350062543
@ Nuclear repulsion: 6.071428571429
@ Electronic energy: -466.141778633971
@ Final gradient norm: 0.000000975550
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 0.0001 0.0006 -0.2125 -0.6067 -0.4643 1.8791
2 H :s 0.0000 0.0006 -0.0006 0.0852 0.1484 -0.9499 -2.1108
3 H :pz -0.0000 -0.0002 0.0003 -0.0208 -0.0351 0.0050 0.0123
4 Cl :s -1.0000 -0.0000 -0.0000 0.0005 -0.0016 -0.0119 0.0060
5 Cl :s -0.0001 1.0013 -0.0045 0.0061 -0.0040 -0.0664 0.0319
6 Cl :s -0.0008 0.0085 0.0025 -0.9416 0.2300 0.1448 0.0373
7 Cl :s -0.0002 0.0014 -0.0007 0.0020 0.0989 0.6033 0.1275
8 Cl :pz 0.0000 -0.0051 -1.0001 -0.0030 -0.0064 0.0081 -0.0116
9 Cl :pz -0.0000 -0.0011 -0.0000 0.0525 0.7468 -0.5111 0.1170
10 Cl :pz 0.0000 0.0011 0.0011 -0.0143 -0.0595 -0.4906 0.0399
11 Cl :dxx 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768
12 Cl :dyy 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768
13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0079 -0.0366 -0.0428 0.2148
Orbital 8 9 10 11 12 13
1 H :s -0.0334 0.4238 -0.0000 1.2343 0.7087 0.1807
2 H :s 0.1036 -1.3944 0.0000 -0.6425 0.2734 -0.3842
3 H :pz 0.1183 -0.1965 0.0000 -0.2362 1.2744 0.1807
4 Cl :s -0.1083 -0.1597 0.0000 0.0618 0.0529 0.0050
5 Cl :s -0.6950 -1.0358 0.0000 0.4014 0.3139 0.6575
6 Cl :s -1.6968 -2.3820 0.0000 0.9100 0.3779 3.7346
7 Cl :s 2.4125 3.9101 -0.0000 -1.4066 -1.4432 0.2252
8 Cl :pz -0.1404 0.1252 -0.0000 -0.0929 0.0403 0.0245
9 Cl :pz -1.3401 1.1004 -0.0000 -0.7364 0.5626 0.1984
10 Cl :pz 1.5826 -1.7166 0.0000 1.0699 0.3050 -0.2566
11 Cl :dxx -0.1553 -0.1135 -0.5000 0.3063 0.2938 -1.0347
12 Cl :dyy -0.1553 -0.1135 0.5000 0.3063 0.2938 -1.0347
13 Cl :dzz -0.1407 -0.3152 0.0000 -0.3942 -0.3759 -1.0833
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0000 -0.0179 0.0393 -0.3072 0.9885
2 Cl :px -0.9999 0.0009 -0.1909 -0.0155 0.0244
3 Cl :px 0.0029 -0.9706 -1.8107 -0.0993 0.1220
4 Cl :px -0.0009 -0.0305 2.0532 0.1857 -0.3134
5 Cl :dxz 0.0002 0.0123 -0.0335 0.8987 0.4747
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0000 -0.0179 0.0393 -0.3072 0.9885
2 Cl :py -0.9999 0.0009 -0.1909 -0.0155 0.0244
3 Cl :py 0.0029 -0.9706 -1.8107 -0.0993 0.1220
4 Cl :py -0.0009 -0.0305 2.0532 0.1857 -0.3134
5 Cl :dyz 0.0002 0.0123 -0.0335 0.8987 0.4747
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 : -460.2287515107340710
Iter. 1: Coupled cluster CC2 energy : -460.2287452476189742
Iter. 2: Coupled cluster CC2 energy : -460.2293407744481897
Iter. 3: Coupled cluster CC2 energy : -460.2293919711019043
Iter. 4: Coupled cluster CC2 energy : -460.2293881342770305
Iter. 5: Coupled cluster CC2 energy : -460.2293882453634524
Iter. 6: Coupled cluster CC2 energy : -460.2293884923105907
Iter. 7: Coupled cluster CC2 energy : -460.2293884747563766
Iter. 8: Coupled cluster CC2 energy : -460.2293884657081549
CC2 energy converged to within 0.10D-07 is -460.229388465708
Final 2-norm of the CC vector function: 6.44746924D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0703500625
Total MP2 energy: -460.2287515107
Total CC2 energy: -460.2293884657
+--------------------------------------------+
! 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 0.4277759172 11.6403748392
2 0.7705277236 20.9671259324
3 0.8045319944 21.8924292097
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.801612548489629
@@ 1 2 -459.458860742068680
@@ 1 3 -459.424856471274154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6719 %
Double Excitation Contribution : 2.3281 %
||T1||/||T2|| : 6.4772
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 | | 0.976843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.034551 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.037108 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.059075 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.039637 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.036714 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.036714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0335 %
Double Excitation Contribution : 8.9665 %
||T1||/||T2|| : 3.1863
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 | | 0.922362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.113167 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.090342 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.083562 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.060470 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067362 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067362 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067362 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.060470 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.190823
Printed all double excitations greater than 0.059888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9188 %
Double Excitation Contribution : 3.0812 %
||T1||/||T2|| : 5.6085
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 | | 0.945795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.037890 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.091437 |
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.038161 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.049994 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.036298 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.036298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035107
--------------------------
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 0.2776599773 7.5555123228
2 0.6944087906 18.8958243986
3 0.7048841416 19.1808732001
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.951728488378535
@@ 1 2 -459.534979675150737
@@ 1 3 -459.524504324125417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5946 %
Double Excitation Contribution (+/-): 0.1064 % / 0.2990 %
||T1||/||T2|| : 15.6733
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 | | 0.970219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017138 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.018252 |
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.013374 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016149 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3434 %
Double Excitation Contribution (+/-): 0.0804 % / 0.5762 %
||T1||/||T2|| : 12.3000
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 | | 0.606012 |
| 1 1 | 2 5 | 34 | | 0.698350 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017950 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.016975 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.017101 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.017101 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.017101 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.017101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.1448 % / 0.7726 %
||T1||/||T2|| : 10.3924
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 | | -0.624498 |
| 1 1 | 2 5 | 34 | | 0.645932 |
| 2 2 | 1 2 | 44 | | 0.202266 |
| 3 3 | 1 2 | 50 | | 0.202266 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.023801 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.032561 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.019514 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.019514 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.019857 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.019857 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.019857 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.019857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019156
*******************************************************************************
--------------------------
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 0.2375596128 6.4643258978
2 0.6462471228 17.5852787531
3 0.8211639471 22.3450076649
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.991828852866320
@@ 2 2 -459.583141342906345
@@ 2 3 -459.408224518571615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7634 %
Double Excitation Contribution : 3.2366 %
||T1||/||T2|| : 5.4678
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 | | 0.974554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.104300 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038313 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.040433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9322 %
Double Excitation Contribution : 4.0678 %
||T1||/||T2|| : 4.8563
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 | | 0.969085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.054307 |
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.042307 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.112836 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.057968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8317 %
Double Excitation Contribution : 2.1683 %
||T1||/||T2|| : 6.7171
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 | | 0.984077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.037319 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.033796 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034025 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.029713 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036340 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030491 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029450
*******************************************************************************
--------------------------
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 0.2135194492 5.8101597672
2 0.6275827190 17.0773944910
3 0.7885281133 21.4569414506
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.015869016557019
@@ 2 2 -459.601805746679588
@@ 2 3 -459.440860352434584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1673 % / 0.6446 %
||T1||/||T2|| : 11.0531
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 | | 0.982109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.043951 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7601 %
Double Excitation Contribution (+/-): 0.3608 % / 0.8792 %
||T1||/||T2|| : 8.9247
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 | | 0.974974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.023058 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.044586 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.053236 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.027737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4118 %
Double Excitation Contribution (+/-): 0.1399 % / 0.4482 %
||T1||/||T2|| : 13.0008
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 | | 0.978349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.022088 |
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016218 |
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016154 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015338
*******************************************************************************
--------------------------
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 0.2375596128 6.4643258978
2 0.6462471228 17.5852787531
3 0.8211639471 22.3450076649
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.991828852866320
@@ 3 2 -459.583141342906345
@@ 3 3 -459.408224518571615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7634 %
Double Excitation Contribution : 3.2366 %
||T1||/||T2|| : 5.4678
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 | | 0.974554 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.040433 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.104300 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9322 %
Double Excitation Contribution : 4.0678 %
||T1||/||T2|| : 4.8563
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 | | 0.969085 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.042307 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.054307 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.112836 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.057968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8317 %
Double Excitation Contribution : 2.1683 %
||T1||/||T2|| : 6.7171
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 | | 0.984077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034025 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.037319 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.033796 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.029713 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036340 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030491 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029450
*******************************************************************************
--------------------------
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 0.2135194492 5.8101597672
2 0.6275827190 17.0773944910
3 0.7885281133 21.4569414506
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.015869016557019
@@ 3 2 -459.601805746679588
@@ 3 3 -459.440860352434584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1881 %
Double Excitation Contribution (+/-): 0.1673 % / 0.6446 %
||T1||/||T2|| : 11.0531
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 | | 0.982109 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.043951 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7601 %
Double Excitation Contribution (+/-): 0.3608 % / 0.8792 %
||T1||/||T2|| : 8.9247
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 | | 0.974974 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.023058 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.044586 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.053236 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.027737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4118 %
Double Excitation Contribution (+/-): 0.1399 % / 0.4482 %
||T1||/||T2|| : 13.0008
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 | | 0.978349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016154 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.022088 |
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016218 |
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015338
*******************************************************************************
--------------------------
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 0.8523721191 23.1942252235
2 0.8534135640 23.2225643794
3 0.9425714578 25.6486740826
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.377016346580206
@@ 4 2 -459.375974901729364
@@ 4 3 -459.286817007943569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5019 %
Double Excitation Contribution : 1.4981 %
||T1||/||T2|| : 8.1088
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 | | -0.701238 |
| 3 2 | 1 2 | 9 | | 0.701238 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030647 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030647 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030647 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4482 %
Double Excitation Contribution : 1.5518 %
||T1||/||T2|| : 7.9649
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 | | 0.701161 |
| 3 2 | 1 2 | 9 | | 0.701161 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030648 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030648 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.027946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3024 %
Double Excitation Contribution : 1.6976 %
||T1||/||T2|| : 7.6097
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 | | -0.699973 |
| 3 2 | 2 2 | 10 | | 0.699973 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.032257 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032257 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032257 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.032257 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.027989 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.027989 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.027989 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.027989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026058
*******************************************************************************
--------------------------
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 0.8141095480 22.1530476985
2 0.8554093536 23.2768725772
3 0.9041917271 24.6043084867
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.415278917749731
@@ 4 2 -459.373979112123550
@@ 4 3 -459.325196738567286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6208 %
Double Excitation Contribution (+/-): 0.0922 % / 0.2870 %
||T1||/||T2|| : 16.2081
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 | | 0.703955 |
| 3 2 | 1 2 | 9 | | 0.703955 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014254 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5470 %
Double Excitation Contribution (+/-): 0.0868 % / 0.3662 %
||T1||/||T2|| : 14.8240
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 | | 0.704972 |
| 3 2 | 1 2 | 9 | | -0.704972 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.014082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199546
Printed all double excitations greater than 0.013461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5954 %
Double Excitation Contribution (+/-): 0.0908 % / 0.3137 %
||T1||/||T2|| : 15.6899
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 | | 0.700762 |
| 3 2 | 2 2 | 10 | | 0.700762 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015335 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015335 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.013637 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.013637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012721
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 : -460.2293884657081549
Iter. 1: Coupled cluster CCSD energy : -460.2415282839568818
Iter. 2: Coupled cluster CCSD energy : -460.2450917391088296
Iter. 3: Coupled cluster CCSD energy : -460.2452935548872119
Iter. 4: Coupled cluster CCSD energy : -460.2453033834544840
Iter. 5: Coupled cluster CCSD energy : -460.2452919673329461
Iter. 6: Coupled cluster CCSD energy : -460.2452925554103444
Iter. 7: Coupled cluster CCSD energy : -460.2452925283208174
Iter. 8: Coupled cluster CCSD energy : -460.2452924504811449
Iter. 9: Coupled cluster CCSD energy : -460.2452924586743848
CCSD energy converged to within 0.10D-07 is -460.245292458674
Final 2-norm of the CC vector function: 6.56611535D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0703500625
Total RSTAR energy: -460.2293884657
Total CCSD energy: -460.2452924587
+--------------------------------------------+
! 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 0.4251841293 11.5698487020
2 0.6785504627 18.4642973464
3 0.7928826312 21.5754339100
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.820108329386528
@@ 1 2 -459.566741995972791
@@ 1 3 -459.452409827509655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9315 %
Double Excitation Contribution : 4.0685 %
||T1||/||T2|| : 4.8558
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 | | 0.966379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.043044 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.043973 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.103235 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.053963 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.041169 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.041169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2395 %
Double Excitation Contribution : 35.7605 %
||T1||/||T2|| : 1.3403
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 | | 0.764679 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.131265 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.230004 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172236 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.256353 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.256353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9033
Printed all single excitations greater than 0.160299
Printed all double excitations greater than 0.119600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7300 %
Double Excitation Contribution : 21.2700 %
||T1||/||T2|| : 1.9239
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 | | 0.846653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.135180 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.215375 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.209451 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.209465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.177460
Printed all double excitations greater than 0.092239
--------------------------
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 0.2779875603 7.5644263085
2 0.6698597822 18.2278119015
3 0.6987656859 19.0143815517
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.967304898390125
@@ 1 2 -459.575432676427624
@@ 1 3 -459.546526772778293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4257 %
Double Excitation Contribution (+/-): 0.1091 % / 0.4652 %
||T1||/||T2|| : 13.1578
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 | | 0.969355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020808 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023720 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019478 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.015156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9351 %
Double Excitation Contribution (+/-): 0.1002 % / 2.9648 %
||T1||/||T2|| : 5.6238
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 | | 0.883463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.059762 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.039679 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.037690 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.037690 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.041820 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.047943 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.047943 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.041820 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.047943 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.047943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8951
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.1398 % / 0.8013 %
||T1||/||T2|| : 10.2594
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 | | 0.955141 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023666 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.038949 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019674 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
*******************************************************************************
--------------------------
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 0.2305719905 6.2741830208
2 0.6381235258 17.3642244344
3 0.7440644096 20.2470225267
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.014720468202825
@@ 2 2 -459.607168932856951
@@ 2 3 -459.501228049068914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5319 %
Double Excitation Contribution : 6.4681 %
||T1||/||T2|| : 3.8027
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 | | 0.957068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174455 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.055674 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.067487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193424
Printed all double excitations greater than 0.050865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5744 %
Double Excitation Contribution : 7.4256 %
||T1||/||T2|| : 3.5308
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 | | 0.948803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059103 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072398 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056942 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.161857 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.076151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3265 %
Double Excitation Contribution : 91.6735 %
||T1||/||T2|| : 0.3014
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 | | 0.172583 |
| 1 2 | 2 2 | 25 | | -0.104639 |
| 1 2 | 3 2 | 26 | | -0.148194 |
| 1 2 | 6 2 | 29 | | 0.125454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.057711
Printed all double excitations greater than 0.191493
*******************************************************************************
--------------------------
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 0.2099194462 5.7121987050
2 0.6218270422 16.9207745574
3 0.6916536207 18.8208524136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.035373012427158
@@ 2 2 -459.623465416475995
@@ 2 3 -459.553638837953429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6037 %
Double Excitation Contribution (+/-): 0.1360 % / 1.2603 %
||T1||/||T2|| : 8.4033
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 | | 0.978452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.073836 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027294 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9090 %
Double Excitation Contribution (+/-): 0.3452 % / 1.7458 %
||T1||/||T2|| : 6.8428
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 | | 0.968360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.038035 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.043622 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.084005 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.033866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0830 %
Double Excitation Contribution (+/-): 1.6483 % / 77.2687 %
||T1||/||T2|| : 0.5169
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 | | 0.234355 |
| 1 2 | 2 2 | 25 | | -0.173435 |
| 1 2 | 3 2 | 26 | | -0.220555 |
| 1 2 | 6 2 | 29 | | 0.247405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.823188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.091832
Printed all double excitations greater than 0.177671
*******************************************************************************
--------------------------
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 0.2305719905 6.2741830208
2 0.6381235258 17.3642244344
3 0.7440644096 20.2470225267
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.014720468202825
@@ 3 2 -459.607168932856951
@@ 3 3 -459.501228049068914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5319 %
Double Excitation Contribution : 6.4681 %
||T1||/||T2|| : 3.8027
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 | | 0.957068 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.067487 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174455 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193424
Printed all double excitations greater than 0.050865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5744 %
Double Excitation Contribution : 7.4256 %
||T1||/||T2|| : 3.5308
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 | | 0.948803 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059103 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072398 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056942 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.161857 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.076151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3265 %
Double Excitation Contribution : 91.6735 %
||T1||/||T2|| : 0.3014
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 | | 0.172583 |
| 1 3 | 2 2 | 27 | | -0.104639 |
| 1 3 | 3 2 | 28 | | -0.148194 |
| 1 3 | 6 2 | 31 | | 0.125454 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.057711
Printed all double excitations greater than 0.191493
*******************************************************************************
--------------------------
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 0.2099194462 5.7121987050
2 0.6218270422 16.9207745574
3 0.6916536207 18.8208524136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.035373012427158
@@ 3 2 -459.623465416475995
@@ 3 3 -459.553638837953429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6037 %
Double Excitation Contribution (+/-): 0.1360 % / 1.2603 %
||T1||/||T2|| : 8.4033
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 | | 0.978452 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.073836 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027294 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9090 %
Double Excitation Contribution (+/-): 0.3452 % / 1.7458 %
||T1||/||T2|| : 6.8428
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 | | 0.968360 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.038035 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.043622 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.084005 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.033866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0830 %
Double Excitation Contribution (+/-): 1.6483 % / 77.2687 %
||T1||/||T2|| : 0.5169
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 | | 0.234355 |
| 1 3 | 2 2 | 27 | | -0.173435 |
| 1 3 | 3 2 | 28 | | -0.220555 |
| 1 3 | 6 2 | 31 | | 0.247405 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.823188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.091832
Printed all double excitations greater than 0.177671
*******************************************************************************
--------------------------
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 0.7330527735 19.9473806648
2 0.8443976634 22.9772292435
3 0.8481770912 23.0800727076
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.512239685214411
@@ 4 2 -459.400894795321904
@@ 4 3 -459.397115367444144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2364 %
Double Excitation Contribution : 98.7636 %
||T1||/||T2|| : 0.1119
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 | | -0.067234 |
| 2 3 | 2 2 | 16 | | -0.040632 |
| 3 2 | 1 2 | 9 | | -0.067234 |
| 3 2 | 2 2 | 10 | | -0.040632 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.933842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.022239
Printed all double excitations greater than 0.198760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8761 %
Double Excitation Contribution : 3.1239 %
||T1||/||T2|| : 5.5688
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 | | -0.695766 |
| 3 2 | 1 2 | 9 | | 0.695766 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038640 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038640 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038640 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6613 %
Double Excitation Contribution : 3.3387 %
||T1||/||T2|| : 5.3807
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 | | 0.694472 |
| 3 2 | 1 2 | 9 | | 0.694472 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036966 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.036966 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.071299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036544
*******************************************************************************
--------------------------
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 0.6780424522 18.4504736786
2 0.8090672766 22.0158405165
3 0.8472765789 23.0555685193
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.567250006434051
@@ 4 2 -459.436225182028124
@@ 4 3 -459.398015879821799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5916 %
Double Excitation Contribution (+/-): 0.3484 % / 97.0600 %
||T1||/||T2|| : 0.1631
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 | | -0.094683 |
| 2 3 | 2 2 | 16 | | -0.062999 |
| 3 2 | 1 2 | 9 | | 0.094683 |
| 3 2 | 2 2 | 10 | | 0.062999 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.925813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.032197
Printed all double excitations greater than 0.197391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.1001 % / 0.5882 %
||T1||/||T2|| : 12.0119
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 | | 0.703279 |
| 3 2 | 1 2 | 9 | | 0.703279 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018514 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0465 %
Double Excitation Contribution (+/-): 0.1363 % / 0.8172 %
||T1||/||T2|| : 10.1920
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 | | 0.703144 |
| 3 2 | 1 2 | 9 | | -0.703144 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.025472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019529
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 : -460.2452924586743848
Iter. 1: Coupled cluster CC3 energy : -460.2479601657442458
Iter. 2: Coupled cluster CC3 energy : -460.2481752753994328
Iter. 3: Coupled cluster CC3 energy : -460.2482712473200195
Iter. 4: Coupled cluster CC3 energy : -460.2482748204492395
Iter. 5: Coupled cluster CC3 energy : -460.2482723670138398
Iter. 6: Coupled cluster CC3 energy : -460.2482717911627788
Iter. 7: Coupled cluster CC3 energy : -460.2482716460618803
Iter. 8: Coupled cluster CC3 energy : -460.2482716552875672
CC3 energy converged to within 0.10D-07 is -460.248271655288
Final 2-norm of the CC vector function: 6.68929610D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0703500625
Total RSTAR energy: -460.2452924587
Total CC3 energy: -460.2482716553
+--------------------------------------------+
! 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= 0.792883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4217821643 11.4772765249
2 0.6365122780 17.3203801503
3 0.6366628601 17.3244776985
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.826489491014854
@@ 1 2 -459.611759377313149
@@ 1 3 -459.611608795183542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3210 %
Double Excitation Contribution : 4.6790 %
||T1||/||T2|| : 4.5136
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 | | 0.963382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049938 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046495 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.118168 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5291 %
Double Excitation Contribution : 60.4709 %
||T1||/||T2|| : 0.8085
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 | | 0.593468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.270029 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.163795 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.420036 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.419359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.125744
Printed all double excitations greater than 0.155526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6260 %
Double Excitation Contribution : 99.3740 %
||T1||/||T2|| : 0.0794
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 | | -0.040016 |
| 2 2 | 2 2 | 45 | | -0.038788 |
| 3 3 | 1 2 | 50 | | 0.040172 |
| 3 3 | 2 2 | 51 | | 0.038927 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.646756 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.647633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.015824
Printed all double excitations greater than 0.199373
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= 0.636663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422077 11.485303
2 0.640163 17.419723
3 0.643413 17.508164
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= 0.643413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422067 11.485024
2 0.640018 17.415784
3 0.643142 17.500796
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= 0.643142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422067 11.485035
2 0.640022 17.415891
3 0.643152 17.501056
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.605119664252982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3596 %
Double Excitation Contribution : 4.6404 %
||T1||/||T2|| : 4.5332
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 | | 0.963577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049415 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046348 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.117268 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056696 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043119 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2773 %
Double Excitation Contribution : 58.7227 %
||T1||/||T2|| : 0.8384
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 | | 0.606884 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.269187 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.165920 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408593 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8957
Printed all single excitations greater than 0.128495
Printed all double excitations greater than 0.153261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6734 %
Double Excitation Contribution : 99.3266 %
||T1||/||T2|| : 0.0823
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 | | -0.042298 |
| 2 2 | 2 2 | 45 | | -0.039569 |
| 3 3 | 1 2 | 50 | | 0.042297 |
| 3 3 | 2 2 | 51 | | 0.039568 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.645368 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.645366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.016413
Printed all double excitations greater than 0.199325
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= 0.640022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422072 11.485164
2 0.640090 17.417741
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.608181424945769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3600 %
Double Excitation Contribution : 4.6400 %
||T1||/||T2|| : 4.5334
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 | | 0.963579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049409 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046347 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.117259 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056696 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043119 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3065 %
Double Excitation Contribution : 58.6935 %
||T1||/||T2|| : 0.8389
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 | | 0.607108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.269100 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.165927 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408421 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8956
Printed all single excitations greater than 0.128540
Printed all double excitations greater than 0.153223
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422437 11.495109
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422437 11.495097
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 -459.825834607637432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4073 %
Double Excitation Contribution : 4.5927 %
||T1||/||T2|| : 4.5578
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 | | 0.963819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.048842 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046178 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.116088 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056538 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.042981 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.042981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042861
--------------------------
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= 0.698766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2778649484 7.5610898689
2 0.6660419752 18.1239240861
3 0.6975924239 18.9824554680
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.970406706904782
@@ 1 2 -459.582229680125351
@@ 1 3 -459.550679231412687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3799 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5057 %
||T1||/||T2|| : 12.6594
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 | | 0.969399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022972 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025149 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020171 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2790 %
Double Excitation Contribution (+/-): 0.1184 % / 3.6026 %
||T1||/||T2|| : 5.0867
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 | | 0.883205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069769 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045325 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041121 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041121 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043954 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052805 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052805 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043954 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052805 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8974
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9156 %
Double Excitation Contribution (+/-): 0.1574 % / 0.9270 %
||T1||/||T2|| : 9.5506
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 | | 0.953437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026089 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020827
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= 0.697592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277865 7.561096
2 0.666041 18.123909
3 0.697593 18.982459
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 -459.550679096996532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3799 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5057 %
||T1||/||T2|| : 12.6594
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 | | 0.969399 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022972 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025149 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020171 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2789 %
Double Excitation Contribution (+/-): 0.1184 % / 3.6027 %
||T1||/||T2|| : 5.0867
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 | | 0.883209 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069769 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045326 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041121 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041121 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043955 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052805 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052805 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043955 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052805 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8974
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9156 %
Double Excitation Contribution (+/-): 0.1574 % / 0.9270 %
||T1||/||T2|| : 9.5507
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 | | 0.953442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026090 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020827
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= 0.666041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277875 7.561368
2 0.666109 18.125737
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.582163046135634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.1144 % / 0.5055 %
||T1||/||T2|| : 12.6614
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 | | 0.969400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022957 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025146 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020169 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution (+/-): 0.1182 % / 3.5941 %
||T1||/||T2|| : 5.0929
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 | | 0.883270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069621 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045257 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041075 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041075 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043928 |
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052749 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052749 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043928 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052749 |
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278078 7.566896
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278078 7.566895
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 -459.970193354781202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3862 %
Double Excitation Contribution (+/-): 0.1137 % / 0.5001 %
||T1||/||T2|| : 12.7248
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 | | 0.969386 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022633 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024960 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020089 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015669
*******************************************************************************
--------------------------
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= 0.744064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263153559 6.1583541022
2 0.6343141166 17.2605651365
3 0.6851392285 18.6435867853
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.021956299380918
@@ 2 2 -459.613957538691750
@@ 2 3 -459.563132426739514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1178 %
Double Excitation Contribution : 7.8822 %
||T1||/||T2|| : 3.4186
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 | | 0.949265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.202934 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061230 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9847 %
Double Excitation Contribution : 10.0153 %
||T1||/||T2|| : 2.9975
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 | | 0.933158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.102439 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.080258 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198812 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.189721
Printed all double excitations greater than 0.063294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5105 %
Double Excitation Contribution : 91.4895 %
||T1||/||T2|| : 0.3050
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 | | 0.179032 |
| 1 2 | 2 2 | 25 | | -0.176315 |
| 1 2 | 3 2 | 26 | | -0.083632 |
| 1 2 | 6 2 | 29 | | 0.109534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.907059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.058345
Printed all double excitations greater than 0.191300
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= 0.685139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226426 6.161368
2 0.634382 17.262422
3 0.686567 18.682441
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= 0.686567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226424 6.161306
2 0.634383 17.262427
3 0.686533 18.681510
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.561738766409462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1554 %
Double Excitation Contribution : 7.8446 %
||T1||/||T2|| : 3.4275
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 | | 0.949475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.202176 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061119 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0714 %
Double Excitation Contribution : 9.9286 %
||T1||/||T2|| : 3.0120
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 | | 0.933699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.100883 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.080122 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.197700 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189812
Printed all double excitations greater than 0.063019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4298 %
Double Excitation Contribution : 91.5702 %
||T1||/||T2|| : 0.3034
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 | | 0.179173 |
| 1 2 | 2 2 | 25 | | -0.173213 |
| 1 2 | 3 2 | 26 | | -0.084381 |
| 1 2 | 6 2 | 29 | | 0.109904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.907024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.058068
Printed all double excitations greater than 0.191385
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= 0.634383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226517 6.163836
2 0.634442 17.264032
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.613830148193472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1875 %
Double Excitation Contribution : 7.8125 %
||T1||/||T2|| : 3.4351
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 | | 0.949654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.201534 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061012 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.055902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1425 %
Double Excitation Contribution : 9.8575 %
||T1||/||T2|| : 3.0240
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 | | 0.934134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099605 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.079994 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.196789 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062793
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227178 6.181840
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227178 6.181816
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 -460.021094093042620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3941 %
Double Excitation Contribution : 7.6059 %
||T1||/||T2|| : 3.4854
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 | | 0.950803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.197397 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.060340 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
*******************************************************************************
--------------------------
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= 0.691654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070070194 5.6329475388
2 0.6179121315 16.8142444186
3 0.6343585315 17.2617737278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.041264635896766
@@ 2 2 -459.630359523775951
@@ 2 3 -459.613913123777081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3208 %
Double Excitation Contribution (+/-): 0.1488 % / 1.5303 %
||T1||/||T2|| : 7.6521
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 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086478 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029991 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3683 %
Double Excitation Contribution (+/-): 0.7015 % / 4.9302 %
||T1||/||T2|| : 4.0935
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 | | 0.943351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.151200 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067984 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.119366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194287
Printed all double excitations greater than 0.047462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2908 %
Double Excitation Contribution (+/-): 0.7764 % / 58.9329 %
||T1||/||T2|| : 0.8215
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 | | 0.175709 |
| 1 2 | 2 2 | 25 | | -0.547591 |
| 1 2 | 6 2 | 29 | | 0.211742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.732572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.126950
Printed all double excitations greater than 0.154544
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= 0.634359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207084 5.635046
2 0.618055 16.818131
3 0.635618 17.296058
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= 0.635618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207083 5.635027
2 0.618055 16.818128
3 0.635593 17.295378
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.612678172275480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3283 %
Double Excitation Contribution (+/-): 0.1485 % / 1.5232 %
||T1||/||T2|| : 7.6694
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 | | 0.976590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086139 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029937 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7509 %
Double Excitation Contribution (+/-): 0.6767 % / 4.5725 %
||T1||/||T2|| : 4.2486
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 | | 0.946024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.141532 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.066614 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.117323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9901 %
Double Excitation Contribution (+/-): 0.8384 % / 61.1715 %
||T1||/||T2|| : 0.7827
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 | | 0.183456 |
| 1 2 | 2 2 | 25 | | -0.521657 |
| 1 2 | 6 2 | 29 | | 0.214234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.745785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.123272
Printed all double excitations greater than 0.157493
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= 0.618055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207107 5.635658
2 0.618095 16.819217
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.630176800387801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.1484 % / 1.5210 %
||T1||/||T2|| : 7.6747
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 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086042 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029919 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8564 %
Double Excitation Contribution (+/-): 0.6698 % / 4.4739 %
||T1||/||T2|| : 4.2944
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 | | 0.946749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.138775 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.066233 |
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.116737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045359
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207603 5.649171
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207603 5.649169
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 -460.040668510514195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.1464 % / 1.4798 %
||T1||/||T2|| : 7.7778
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 | | 0.976900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.084113 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029591 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
*******************************************************************************
--------------------------
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= 0.744064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2263153559 6.1583541022
2 0.6343141166 17.2605651365
3 0.6851392285 18.6435867853
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.021956299380918
@@ 3 2 -459.613957538691750
@@ 3 3 -459.563132426739514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1178 %
Double Excitation Contribution : 7.8822 %
||T1||/||T2|| : 3.4186
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 | | 0.949265 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071984 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.202934 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191956
Printed all double excitations greater than 0.056150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9847 %
Double Excitation Contribution : 10.0153 %
||T1||/||T2|| : 2.9975
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 | | 0.933158 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.102439 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.080258 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198812 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.189721
Printed all double excitations greater than 0.063294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5105 %
Double Excitation Contribution : 91.4895 %
||T1||/||T2|| : 0.3050
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 | | 0.179032 |
| 1 3 | 2 2 | 27 | | -0.176315 |
| 1 3 | 3 2 | 28 | | -0.083632 |
| 1 3 | 6 2 | 31 | | 0.109534 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.907059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.058345
Printed all double excitations greater than 0.191300
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= 0.685139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226426 6.161368
2 0.634382 17.262422
3 0.686567 18.682441
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= 0.686567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226424 6.161306
2 0.634383 17.262427
3 0.686533 18.681510
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.561738766409462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1554 %
Double Excitation Contribution : 7.8446 %
||T1||/||T2|| : 3.4275
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 | | 0.949475 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071908 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.202176 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.191995
Printed all double excitations greater than 0.056016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0714 %
Double Excitation Contribution : 9.9286 %
||T1||/||T2|| : 3.0120
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 | | 0.933699 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.100883 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.080122 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.197700 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.189812
Printed all double excitations greater than 0.063019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4298 %
Double Excitation Contribution : 91.5702 %
||T1||/||T2|| : 0.3034
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 | | 0.179173 |
| 1 3 | 2 2 | 27 | | -0.173213 |
| 1 3 | 3 2 | 28 | | -0.084381 |
| 1 3 | 6 2 | 31 | | 0.109904 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.907024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.058068
Printed all double excitations greater than 0.191385
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= 0.634383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226517 6.163836
2 0.634442 17.264032
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.613830148193472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1875 %
Double Excitation Contribution : 7.8125 %
||T1||/||T2|| : 3.4351
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 | | 0.949654 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071825 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.201534 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.055902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1425 %
Double Excitation Contribution : 9.8575 %
||T1||/||T2|| : 3.0240
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 | | 0.934134 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099605 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.079994 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.196789 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062793
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227178 6.181840
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227178 6.181816
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 -460.021094093042620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3941 %
Double Excitation Contribution : 7.6059 %
||T1||/||T2|| : 3.4854
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 | | 0.950803 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071298 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.197397 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
*******************************************************************************
--------------------------
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= 0.691654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070070194 5.6329475388
2 0.6179121315 16.8142444186
3 0.6343585315 17.2617737278
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.041264635896766
@@ 3 2 -459.630359523775951
@@ 3 3 -459.613913123777024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3208 %
Double Excitation Contribution (+/-): 0.1488 % / 1.5303 %
||T1||/||T2|| : 7.6521
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 | | 0.976537 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086478 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029991 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3683 %
Double Excitation Contribution (+/-): 0.7015 % / 4.9302 %
||T1||/||T2|| : 4.0935
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 | | 0.943351 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.151200 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067984 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.119366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.194287
Printed all double excitations greater than 0.047462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2908 %
Double Excitation Contribution (+/-): 0.7764 % / 58.9329 %
||T1||/||T2|| : 0.8215
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 | | 0.175709 |
| 1 3 | 2 2 | 27 | | -0.547591 |
| 1 3 | 6 2 | 31 | | 0.211742 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.732572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.126950
Printed all double excitations greater than 0.154544
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= 0.634359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207084 5.635046
2 0.618055 16.818131
3 0.635618 17.296058
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= 0.635618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207083 5.635027
2 0.618055 16.818128
3 0.635593 17.295378
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.612678172275480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3283 %
Double Excitation Contribution (+/-): 0.1485 % / 1.5232 %
||T1||/||T2|| : 7.6694
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 | | 0.976590 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086139 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029937 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7509 %
Double Excitation Contribution (+/-): 0.6767 % / 4.5725 %
||T1||/||T2|| : 4.2486
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 | | 0.946024 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.141532 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.066614 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.117323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194680
Printed all double excitations greater than 0.045822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9901 %
Double Excitation Contribution (+/-): 0.8384 % / 61.1715 %
||T1||/||T2|| : 0.7827
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 | | 0.183456 |
| 1 3 | 2 2 | 27 | | -0.521657 |
| 1 3 | 6 2 | 31 | | 0.214234 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.745785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.123272
Printed all double excitations greater than 0.157493
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= 0.618055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207107 5.635658
2 0.618095 16.819217
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.630176800387801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3306 %
Double Excitation Contribution (+/-): 0.1484 % / 1.5210 %
||T1||/||T2|| : 7.6747
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 | | 0.976605 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086042 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029919 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.025841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8564 %
Double Excitation Contribution (+/-): 0.6698 % / 4.4739 %
||T1||/||T2|| : 4.2944
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 | | 0.946749 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.138775 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.066233 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.116737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045359
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207603 5.649171
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207603 5.649169
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 -460.040668510514195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.1464 % / 1.4798 %
||T1||/||T2|| : 7.7778
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 | | 0.976900 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.084113 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029591 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
*******************************************************************************
--------------------------
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= 0.848177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6339982501 17.2519699725
2 0.8419716050 22.9112128389
3 0.8453151247 23.0021946368
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.614273405166443
@@ 4 2 -459.406300050238997
@@ 4 3 -459.402956530585300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3300 %
Double Excitation Contribution : 99.6700 %
||T1||/||T2|| : 0.0575
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 | | -0.028917 |
| 2 3 | 2 2 | 16 | | -0.028410 |
| 3 2 | 1 2 | 9 | | -0.028917 |
| 3 2 | 2 2 | 10 | | -0.028410 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.011489
Printed all double excitations greater than 0.199670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6496 %
Double Excitation Contribution : 3.3504 %
||T1||/||T2|| : 5.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694996 |
| 3 2 | 1 2 | 9 | | 0.694996 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7384 %
Double Excitation Contribution : 3.2616 %
||T1||/||T2|| : 5.4461
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 | | 0.694967 |
| 3 2 | 1 2 | 9 | | 0.694967 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037669 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037669 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.041882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036120
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= 0.845315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634140 17.255841
2 0.841974 22.911280
3 0.845318 23.002282
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 -459.402953337824727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3304 %
Double Excitation Contribution : 99.6696 %
||T1||/||T2|| : 0.0576
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 | | -0.028953 |
| 2 3 | 2 2 | 16 | | -0.028409 |
| 3 2 | 1 2 | 9 | | -0.028953 |
| 3 2 | 2 2 | 10 | | -0.028409 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.011496
Printed all double excitations greater than 0.199669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6496 %
Double Excitation Contribution : 3.3504 %
||T1||/||T2|| : 5.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694996 |
| 3 2 | 1 2 | 9 | | 0.694996 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7382 %
Double Excitation Contribution : 3.2618 %
||T1||/||T2|| : 5.4459
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 | | 0.694967 |
| 3 2 | 1 2 | 9 | | 0.694967 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037669 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037669 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.041912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196711
Printed all double excitations greater than 0.036121
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= 0.841974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634305 17.260331
2 0.841977 22.911359
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 -459.406294693113921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3307 %
Double Excitation Contribution : 99.6693 %
||T1||/||T2|| : 0.0576
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 | | -0.028967 |
| 2 3 | 2 2 | 16 | | -0.028424 |
| 3 2 | 1 2 | 9 | | -0.028967 |
| 3 2 | 2 2 | 10 | | -0.028424 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.011501
Printed all double excitations greater than 0.199669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6496 %
Double Excitation Contribution : 3.3504 %
||T1||/||T2|| : 5.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.694996 |
| 3 2 | 1 2 | 9 | | 0.694996 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036608
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643508 17.510748
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643140 17.500724
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643155 17.501128
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.605117015018720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3668 %
Double Excitation Contribution : 99.6332 %
||T1||/||T2|| : 0.0607
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 | | -0.031216 |
| 2 3 | 2 2 | 16 | | -0.029199 |
| 3 2 | 1 2 | 9 | | -0.031216 |
| 3 2 | 2 2 | 10 | | -0.029199 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.952409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.012112
Printed all double excitations greater than 0.199633
*******************************************************************************
--------------------------
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= 0.847277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5778192819 15.7232624832
2 0.8065422989 21.9471323778
3 0.8446695846 22.9846285984
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.670452373407215
@@ 4 2 -459.441729356356802
@@ 4 3 -459.403602070638271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7878 %
Double Excitation Contribution (+/-): 0.2570 % / 98.9552 %
||T1||/||T2|| : 0.0891
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 | | -0.044116 |
| 2 3 | 2 2 | 16 | | -0.044496 |
| 3 2 | 1 2 | 9 | | 0.044116 |
| 3 2 | 2 2 | 10 | | 0.044496 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.017751
Printed all double excitations greater than 0.199211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2468 %
Double Excitation Contribution (+/-): 0.1039 % / 0.6493 %
||T1||/||T2|| : 11.4791
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 | | 0.703125 |
| 3 2 | 1 2 | 9 | | 0.703125 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018821 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.1993 % / 0.8490 %
||T1||/||T2|| : 9.7155
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 | | 0.702984 |
| 3 2 | 1 2 | 9 | | -0.702984 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
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= 0.844670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577953 15.726896
2 0.806544 21.947181
3 0.844672 22.984681
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 -459.403600142290657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7885 %
Double Excitation Contribution (+/-): 0.2570 % / 98.9545 %
||T1||/||T2|| : 0.0892
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 | | -0.044161 |
| 2 3 | 2 2 | 16 | | -0.044495 |
| 3 2 | 1 2 | 9 | | 0.044161 |
| 3 2 | 2 2 | 10 | | 0.044495 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.017760
Printed all double excitations greater than 0.199210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2468 %
Double Excitation Contribution (+/-): 0.1039 % / 0.6493 %
||T1||/||T2|| : 11.4791
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 | | 0.703125 |
| 3 2 | 1 2 | 9 | | 0.703125 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018821 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9516 %
Double Excitation Contribution (+/-): 0.1993 % / 0.8491 %
||T1||/||T2|| : 9.7153
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 | | 0.702984 |
| 3 2 | 1 2 | 9 | | -0.702984 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020478
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= 0.806544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579869 15.779046
2 0.806583 21.948230
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.441689016871521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8050 %
Double Excitation Contribution (+/-): 0.2589 % / 98.9361 %
||T1||/||T2|| : 0.0901
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 | | -0.044824 |
| 2 3 | 2 2 | 16 | | -0.044756 |
| 3 2 | 1 2 | 9 | | 0.044824 |
| 3 2 | 2 2 | 10 | | 0.044756 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.017944
Printed all double excitations greater than 0.199193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2475 %
Double Excitation Contribution (+/-): 0.1038 % / 0.6487 %
||T1||/||T2|| : 11.4844
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 | 0.018814 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017349
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589800 16.049264
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589411 16.038690
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589426 16.039102
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.658845484833364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8945 %
Double Excitation Contribution (+/-): 0.2673 % / 98.8383 %
||T1||/||T2|| : 0.0950
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 | | -0.048429 |
| 2 3 | 2 2 | 16 | | -0.045973 |
| 3 2 | 1 2 | 9 | | 0.048429 |
| 3 2 | 2 2 | 10 | | 0.045973 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.948942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.018915
Printed all double excitations greater than 0.199104
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0703500625
Total MP2 energy: -460.2287515107
Total CC2 energy: -460.2293884657
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4277759 | 11.64037 | 93885.961 | 97.67 |
| ^1A1 | 2 | 0.7705277 | 20.96713 | 169111.287 | 91.03 |
| ^1A1 | 3 | 0.8045320 | 21.89243 | 176574.361 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2776600 | 7.55551 | 60939.321 | 99.59 |
| ^3A1 | 2 | 0.6944088 | 18.89582 | 152405.112 | 99.34 |
| ^3A1 | 3 | 0.7048841 | 19.18087 | 154704.186 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2375596 | 6.46433 | 52138.308 | 96.76 |
| ^1B1 | 2 | 0.6462471 | 17.58528 | 141834.848 | 95.93 |
| ^1B1 | 3 | 0.8211639 | 22.34501 | 180224.653 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2135194 | 5.81016 | 46862.102 | 99.19 |
| ^3B1 | 2 | 0.6275827 | 17.07739 | 137738.485 | 98.76 |
| ^3B1 | 3 | 0.7885281 | 21.45694 | 173061.915 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2375596 | 6.46433 | 52138.308 | 96.76 |
| ^1B2 | 2 | 0.6462471 | 17.58528 | 141834.848 | 95.93 |
| ^1B2 | 3 | 0.8211639 | 22.34501 | 180224.653 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2135194 | 5.81016 | 46862.102 | 99.19 |
| ^3B2 | 2 | 0.6275827 | 17.07739 | 137738.485 | 98.76 |
| ^3B2 | 3 | 0.7885281 | 21.45694 | 173061.915 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8523721 | 23.19423 | 187074.055 | 98.50 |
| ^1A2 | 2 | 0.8534136 | 23.22256 | 187302.626 | 98.45 |
| ^1A2 | 3 | 0.9425715 | 25.64867 | 206870.521 | 98.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8141095 | 22.15305 | 178676.391 | 99.62 |
| ^3A2 | 2 | 0.8554094 | 23.27687 | 187740.651 | 99.55 |
| ^3A2 | 3 | 0.9041917 | 24.60431 | 198447.144 | 99.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8016125485
2 ^1A1 -459.4588607421
3 ^1A1 -459.4248564713
1 ^3A1 -459.9517284884
2 ^3A1 -459.5349796752
3 ^3A1 -459.5245043241
1 ^1B1 -459.9918288529
2 ^1B1 -459.5831413429
3 ^1B1 -459.4082245186
1 ^3B1 -460.0158690166
2 ^3B1 -459.6018057467
3 ^3B1 -459.4408603524
1 ^1B2 -459.9918288529
2 ^1B2 -459.5831413429
3 ^1B2 -459.4082245186
1 ^3B2 -460.0158690166
2 ^3B2 -459.6018057467
3 ^3B2 -459.4408603524
1 ^1A2 -459.3770163466
2 ^1A2 -459.3759749017
3 ^1A2 -459.2868170079
1 ^3A2 -459.4152789177
2 ^3A2 -459.3739791121
3 ^3A2 -459.3251967386
Total SCF energy: -460.0703500625
Total RSTAR energy: -460.2293884657
Total CCSD energy: -460.2452924587
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4251841 | 11.56985 | 93317.129 | 95.93 |
| ^1A1 | 2 | 0.6785505 | 18.46430 | 148924.611 | 64.24 |
| ^1A1 | 3 | 0.7928826 | 21.57543 | 174017.622 | 78.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2779876 | 7.56443 | 61011.217 | 99.43 |
| ^3A1 | 2 | 0.6698598 | 18.22781 | 147017.227 | 96.94 |
| ^3A1 | 3 | 0.6987657 | 19.01438 | 153361.340 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2305720 | 6.27418 | 50604.702 | 93.53 |
| ^1B1 | 2 | 0.6381235 | 17.36422 | 140051.924 | 92.57 |
| ^1B1 | 3 | 0.7440644 | 20.24702 | 163303.261 | 8.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2099194 | 5.71220 | 46071.993 | 98.60 |
| ^3B1 | 2 | 0.6218270 | 16.92077 | 136475.260 | 97.91 |
| ^3B1 | 3 | 0.6916536 | 18.82085 | 151800.422 | 21.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2305720 | 6.27418 | 50604.702 | 93.53 |
| ^1B2 | 2 | 0.6381235 | 17.36422 | 140051.924 | 92.57 |
| ^1B2 | 3 | 0.7440644 | 20.24702 | 163303.261 | 8.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2099194 | 5.71220 | 46071.993 | 98.60 |
| ^3B2 | 2 | 0.6218270 | 16.92077 | 136475.260 | 97.91 |
| ^3B2 | 3 | 0.6916536 | 18.82085 | 151800.422 | 21.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7330528 | 19.94738 | 160886.486 | 1.24 |
| ^1A2 | 2 | 0.8443977 | 22.97723 | 185323.864 | 96.88 |
| ^1A2 | 3 | 0.8481771 | 23.08007 | 186153.353 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6780425 | 18.45047 | 148813.116 | 2.59 |
| ^3A2 | 2 | 0.8090673 | 22.01584 | 177569.741 | 99.31 |
| ^3A2 | 3 | 0.8472766 | 23.05557 | 185955.713 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8201083294
2 ^1A1 -459.5667419960
3 ^1A1 -459.4524098275
1 ^3A1 -459.9673048984
2 ^3A1 -459.5754326764
3 ^3A1 -459.5465267728
1 ^1B1 -460.0147204682
2 ^1B1 -459.6071689329
3 ^1B1 -459.5012280491
1 ^3B1 -460.0353730124
2 ^3B1 -459.6234654165
3 ^3B1 -459.5536388380
1 ^1B2 -460.0147204682
2 ^1B2 -459.6071689329
3 ^1B2 -459.5012280491
1 ^3B2 -460.0353730124
2 ^3B2 -459.6234654165
3 ^3B2 -459.5536388380
1 ^1A2 -459.5122396852
2 ^1A2 -459.4008947953
3 ^1A2 -459.3971153674
1 ^3A2 -459.5672500064
2 ^3A2 -459.4362251820
3 ^3A2 -459.3980158798
Total SCF energy: -460.0703500625
Total RSTAR energy: -460.2452924587
Total CC3 energy: -460.2482716553
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4224370 | 11.49510 | 92714.214 | 95.41 |
| ^1A1 | 2 | 0.6400902 | 17.41774 | 140483.566 | 41.31 |
| ^1A1 | 3 | 0.6431520 | 17.50106 | 141155.545 | 0.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2780783 | 7.56690 | 61031.132 | 99.39 |
| ^3A1 | 2 | 0.6661086 | 18.12574 | 146193.940 | 96.29 |
| ^3A1 | 3 | 0.6975926 | 18.98246 | 153103.868 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2271776 | 6.18182 | 49859.711 | 92.39 |
| ^1B1 | 2 | 0.6344415 | 17.26403 | 139243.815 | 90.14 |
| ^1B1 | 3 | 0.6865329 | 18.68151 | 150676.551 | 8.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2076031 | 5.64917 | 45563.623 | 98.37 |
| ^3B1 | 2 | 0.6180949 | 16.81922 | 135656.139 | 94.86 |
| ^3B1 | 3 | 0.6355935 | 17.29538 | 139496.644 | 37.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2271776 | 6.18182 | 49859.711 | 92.39 |
| ^1B2 | 2 | 0.6344415 | 17.26403 | 139243.815 | 90.14 |
| ^1B2 | 3 | 0.6865329 | 18.68151 | 150676.551 | 8.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2076031 | 5.64917 | 45563.623 | 98.37 |
| ^3B2 | 2 | 0.6180949 | 16.81922 | 135656.139 | 94.86 |
| ^3B2 | 3 | 0.6355935 | 17.29538 | 139496.644 | 37.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6431546 | 17.50113 | 141156.126 | 0.37 |
| ^1A2 | 2 | 0.8419770 | 22.91136 | 184792.582 | 96.65 |
| ^1A2 | 3 | 0.8453183 | 23.00228 | 185525.924 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5894262 | 16.03910 | 129364.090 | 0.89 |
| ^3A2 | 2 | 0.8065826 | 21.94823 | 177024.426 | 99.25 |
| ^3A2 | 3 | 0.8446715 | 22.98468 | 185383.967 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8258346076
2 ^1A1 -459.6081814249
3 ^1A1 -459.6051196643
1 ^3A1 -459.9701933548
2 ^3A1 -459.5821630461
3 ^3A1 -459.5506790970
1 ^1B1 -460.0210940930
2 ^1B1 -459.6138301482
3 ^1B1 -459.5617387664
1 ^3B1 -460.0406685105
2 ^3B1 -459.6301768004
3 ^3B1 -459.6126781723
1 ^1B2 -460.0210940930
2 ^1B2 -459.6138301482
3 ^1B2 -459.5617387664
1 ^3B2 -460.0406685105
2 ^3B2 -459.6301768004
3 ^3B2 -459.6126781723
1 ^1A2 -459.6051170150
2 ^1A2 -459.4062946931
3 ^1A2 -459.4029533378
1 ^3A2 -459.6588454848
2 ^3A2 -459.4416890169
3 ^3A2 -459.4036001423
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 438.726 134.401
Date and time (Linux) : Thu Jan 16 08:21:42 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 minutes 19 seconds
Total wall time used in DALTON: 2 minutes 14 seconds
Date and time (Linux) : Thu Jan 16 08:21:42 2020
Host name : nazare094.cluster
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