loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-20.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

8264 lines
336 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 08:15:56 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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.05602657 Isotope 1
1 : 0.00000000 0.00000000 -1.94397343 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 -1.9439734263
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0560265737
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.097255 0.000000 1.000000 0.000000
IC 1.097255 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 460584.68 MHz ( 15.363451 cm-1)
@ Nuclear repulsion energy : 8.500000000000 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 -0.99152167 -2.52019655 -8.40647083
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884487 -10.694054 -8.073738 -2.548824 -0.689252
-0.266734 -0.222224 -0.079826 -0.017009
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 08:15:56 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.909164986 1.38D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002456
@ MULPOP H 0.12; Cl -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.033273875 2.80D-01 -1.24D-01 5 2 2 0
Virial theorem: -V/T = 1.998481
@ MULPOP H 0.01; Cl -0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.040970398 7.62D-02 -7.70D-03 5 2 2 0
Virial theorem: -V/T = 1.999164
@ MULPOP H 0.03; Cl -0.03;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.041648014 1.57D-02 -6.78D-04 5 2 2 0
Virial theorem: -V/T = 1.998993
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 5 -460.041688069 1.89D-03 -4.01D-05 5 2 2 0
Virial theorem: -V/T = 1.998998
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 6 -460.041688545 3.39D-04 -4.76D-07 5 2 2 0
Virial theorem: -V/T = 1.999000
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 7 -460.041688557 8.24D-05 -1.25D-08 5 2 2 0
Virial theorem: -V/T = 1.999001
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 8 -460.041688558 1.40D-05 -9.36D-10 5 2 2 0
Virial theorem: -V/T = 1.999001
@ MULPOP H 0.05; Cl -0.05;
-----------------------------------------------------------------------------
@ 9 -460.041688558 7.83D-07 -2.56D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.041688558066 7.83D-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 -104.83394639 -10.56557190 -8.03592949 -1.16756929 -0.66296866
0.19286296 0.48328606 0.73157958 0.97628294 0.99131765
1.51234296 2.92998373 3.29302712
2 B1 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
3 B2 -8.02950532 -0.47776313 0.74331648 0.87226606 1.84633658
4 A2 0.97628294
E(LUMO) : 0.19286296 au (symmetry 1)
- E(HOMO) : -0.47776313 au (symmetry 2)
------------------------------------------
gap : 0.67062610 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.041688558066
@ Nuclear repulsion: 8.500000000000
@ Electronic energy: -468.541688558066
@ Final gradient norm: 0.000000783078
Date and time (Linux) : Thu Jan 16 08:15:56 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 -0.0008 0.0027 -0.4727 0.6516 -0.1265 1.4719
2 H :s 0.0001 0.0020 -0.0021 0.2211 -0.2602 -1.9695 -1.0194
3 H :pz 0.0000 -0.0003 0.0007 -0.0485 0.0313 -0.0107 -0.1226
4 Cl :s -1.0000 0.0000 -0.0000 0.0011 0.0022 -0.0241 0.0231
5 Cl :s -0.0001 1.0020 -0.0062 0.0138 0.0076 -0.1398 0.1442
6 Cl :s -0.0007 0.0110 0.0034 -0.8765 -0.3495 0.0721 0.1703
7 Cl :s -0.0003 -0.0011 -0.0009 0.0785 -0.1941 1.4517 -0.5590
8 Cl :pz 0.0000 -0.0069 -0.9999 -0.0202 0.0193 0.0045 -0.0550
9 Cl :pz -0.0000 -0.0024 -0.0002 0.1402 -0.7655 -0.3022 -0.1848
10 Cl :pz 0.0001 0.0022 0.0013 -0.0669 0.1243 -0.7688 0.9447
11 Cl :dxx 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
12 Cl :dyy 0.0003 -0.0029 -0.0006 0.0047 -0.0144 -0.0215 -0.0945
13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0092 0.0367 -0.0343 0.2668
Orbital 8 9 10 11 12 13
1 H :s 0.0342 0.0000 -0.2444 1.8073 3.6352 1.4780
2 H :s -0.0592 -0.0000 2.0196 -0.8693 -1.2487 -1.3930
3 H :pz -0.1694 0.0000 0.2541 -0.4638 1.9361 0.5745
4 Cl :s 0.1121 -0.0000 0.1908 0.0683 -0.0621 -0.0455
5 Cl :s 0.7161 -0.0000 1.2514 0.4391 -0.5412 0.3282
6 Cl :s 1.6694 -0.0000 2.8998 0.8139 -1.6908 3.0554
7 Cl :s -2.4293 0.0000 -5.1977 -1.5915 -0.4306 1.0675
8 Cl :pz 0.1107 0.0000 -0.0958 -0.0674 0.4921 0.1888
9 Cl :pz 1.2647 0.0000 -0.9982 -0.1822 2.6788 1.0794
10 Cl :pz -1.4426 -0.0000 1.9211 0.8044 -0.8106 -0.7985
11 Cl :dxx 0.0904 -0.5000 0.2309 0.3446 0.4095 -1.0243
12 Cl :dyy 0.0904 0.5000 0.2309 0.3446 0.4095 -1.0243
13 Cl :dzz 0.3071 -0.0000 0.0764 -0.4469 -0.6803 -1.3595
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0002 -0.0300 0.0978 -0.2951 1.1612
2 Cl :px 1.0000 0.0017 0.1864 0.0386 -0.0393
3 Cl :px -0.0020 -0.9686 1.7609 0.3851 -0.3348
4 Cl :px 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
5 Cl :dxz -0.0003 0.0194 -0.0982 0.8227 0.7789
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0002 -0.0300 0.0978 -0.2951 1.1612
2 Cl :py 1.0000 0.0017 0.1864 0.0386 -0.0393
3 Cl :py -0.0020 -0.9686 1.7609 0.3851 -0.3348
4 Cl :py 0.0003 -0.0240 -2.0514 -0.2894 -0.0565
5 Cl :dyz -0.0003 0.0194 -0.0982 0.8227 0.7789
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 08:15:56 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 : -460.1964902588177893
Iter. 1: Coupled cluster CC2 energy : -460.1964897787942732
Iter. 2: Coupled cluster CC2 energy : -460.1968620004556101
Iter. 3: Coupled cluster CC2 energy : -460.1968684118697297
Iter. 4: Coupled cluster CC2 energy : -460.1968650583350495
Iter. 5: Coupled cluster CC2 energy : -460.1968650114695265
Iter. 6: Coupled cluster CC2 energy : -460.1968650704838524
Iter. 7: Coupled cluster CC2 energy : -460.1968650686318938
CC2 energy converged to within 0.10D-07 is -460.196865068632
Final 2-norm of the CC vector function: 3.38432281D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total MP2 energy: -460.1964902588
Total CC2 energy: -460.1968650686
+--------------------------------------------+
! 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. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5604243247 15.2499216207
2 0.8080679338 21.9886470133
3 0.8566472913 23.3105585748
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.636440743905894
@@ 1 2 -459.388797134872675
@@ 1 3 -459.340217777376495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1367
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 | | 0.979444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.045581 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.044873 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059167 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040106 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.041303 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040106 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.041303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8595 %
Double Excitation Contribution : 2.1405 %
||T1||/||T2|| : 6.7615
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 | | 0.915146 |
| 2 2 | 2 2 | 45 | | -0.233578 |
| 3 3 | 2 2 | 51 | | -0.233577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.041099 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.034646 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040644 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7014 %
Double Excitation Contribution : 1.2986 %
||T1||/||T2|| : 8.7183
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 | | -0.701870 |
| 3 3 | 1 2 | 50 | | 0.701870 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027675 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022791
--------------------------
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. 50
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5048391779 13.7373728332
2 0.7030689008 19.1314779863
3 0.7609784099 20.7072758866
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.692025890763659
@@ 1 2 -459.493796167812206
@@ 1 3 -459.435886658757681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3639 %
Double Excitation Contribution (+/-): 0.1714 % / 0.4647 %
||T1||/||T2|| : 12.4979
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 | | 0.952525 |
| 1 1 | 2 5 | 34 | | -0.245237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.020476 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.017555 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018629 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.016640 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.017632 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018629 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.016640 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.017632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4984 %
Double Excitation Contribution (+/-): 0.1185 % / 0.3831 %
||T1||/||T2|| : 14.0835
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 | | 0.248731 |
| 1 1 | 2 5 | 34 | | 0.935199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.017332 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014519 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018141 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7749 %
Double Excitation Contribution (+/-): 0.0751 % / 0.1500 %
||T1||/||T2|| : 21.0512
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 | | 0.215554 |
| 1 1 | 3 5 | 35 | | 0.210910 |
| 2 2 | 1 2 | 44 | | 0.665296 |
| 3 3 | 1 2 | 50 | | 0.665291 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010534 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010534 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010523 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010534 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199775
Printed all double excitations greater than 0.009490
*******************************************************************************
--------------------------
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 0.3770277556 10.2594471159
2 0.6114792420 16.6391965917
3 0.8354204721 22.7329474426
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.819837313014148
@@ 2 2 -459.585385826586958
@@ 2 3 -459.361444596553042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7894 %
Double Excitation Contribution : 2.2106 %
||T1||/||T2|| : 6.6511
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 | | 0.978872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.041012 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039501 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.046614 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.040686 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.040465 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.031606 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1211 %
Double Excitation Contribution : 1.8789 %
||T1||/||T2|| : 7.2266
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 | | 0.974500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.034706 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.048235 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.031040 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution : 2.0933 %
||T1||/||T2|| : 6.8390
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 | | 0.982679 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041231 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037810 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.032057 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029325 |
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | 0.030440 |
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.030440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028936
*******************************************************************************
--------------------------
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 0.3556321878 9.6772440999
2 0.5701537380 15.5146724226
3 0.8075414488 21.9743206291
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.841232880822247
@@ 2 2 -459.626711330664762
@@ 2 3 -459.389323619818128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4752 %
||T1||/||T2|| : 12.3292
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 | | 0.972914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019830 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018825 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.024736 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018629 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.019385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4980 %
Double Excitation Contribution (+/-): 0.1235 % / 0.3784 %
||T1||/||T2|| : 14.0792
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 | | 0.970048 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.014172 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.015041 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.015041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4100 %
||T1||/||T2|| : 13.5324
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 | | 0.977746 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014739
*******************************************************************************
--------------------------
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 0.3770277556 10.2594471159
2 0.6114792420 16.6391965917
3 0.8354204721 22.7329474426
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.819837313014148
@@ 3 2 -459.585385826586958
@@ 3 3 -459.361444596553042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7894 %
Double Excitation Contribution : 2.2106 %
||T1||/||T2|| : 6.6511
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 | | 0.978872 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.031606 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.040465 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.041012 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039501 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.040686 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.046614 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.031606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1211 %
Double Excitation Contribution : 1.8789 %
||T1||/||T2|| : 7.2266
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 | | 0.974500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027990 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.031040 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.034706 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.048235 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.031040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution : 2.0933 %
||T1||/||T2|| : 6.8390
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 | | 0.982679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.030440 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037810 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.032057 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041231 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029325 |
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | -0.030440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028936
*******************************************************************************
--------------------------
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 0.3556321878 9.6772440999
2 0.5701537380 15.5146724226
3 0.8075414488 21.9743206291
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.841232880822247
@@ 3 2 -459.626711330664762
@@ 3 3 -459.389323619818128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1783 % / 0.4752 %
||T1||/||T2|| : 12.3292
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 | | 0.972914 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019830 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018825 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.019385 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.024736 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4980 %
Double Excitation Contribution (+/-): 0.1235 % / 0.3784 %
||T1||/||T2|| : 14.0792
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 | | 0.970048 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.015041 |
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.014172 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.015041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4100 %
||T1||/||T2|| : 13.5324
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 | | 0.977746 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.014739
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.866
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8559540215 23.2916937442
2 0.8566473771 23.3105609101
3 0.9190055287 25.0074125318
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.340911047165662
@@ 4 2 -459.340217691554074
@@ 4 3 -459.277859539958570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5456 %
Double Excitation Contribution : 1.4544 %
||T1||/||T2|| : 8.2314
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 | | -0.700580 |
| 3 2 | 1 2 | 9 | | 0.700580 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027631 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027631 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027631 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5451 %
Double Excitation Contribution : 1.4549 %
||T1||/||T2|| : 8.2301
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 | | 0.701314 |
| 3 2 | 1 2 | 9 | | 0.701314 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027652 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.027652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6258 %
Double Excitation Contribution : 1.3742 %
||T1||/||T2|| : 8.4718
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 | | -0.700837 |
| 3 2 | 2 2 | 10 | | 0.700837 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.029283 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.029283 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.029283 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.029283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023445
*******************************************************************************
--------------------------
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. 9
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8181724313 22.2636043773
2 0.8587447913 23.3676344545
3 0.8802088832 23.9517021063
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.378692637363031
@@ 4 2 -459.338120277327960
@@ 4 3 -459.316656185412285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6214 %
Double Excitation Contribution (+/-): 0.0929 % / 0.2857 %
||T1||/||T2|| : 16.2212
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 | | 0.703924 |
| 3 2 | 1 2 | 9 | | 0.703924 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013017 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199621
Printed all double excitations greater than 0.012306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5681 %
Double Excitation Contribution (+/-): 0.0895 % / 0.3425 %
||T1||/||T2|| : 15.1830
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 | | 0.704473 |
| 3 2 | 1 2 | 9 | | -0.704473 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009946 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002635 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009815 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002635 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004368 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005535 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004368 |
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002952 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005192 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002738 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005535 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009815 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005192 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002738 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005784 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008594 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008162 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.003987 |
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.003487 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005748 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008162 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.003003 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.004917 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003177 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004917 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006286 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.005322 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003291 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005531 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003291 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005748 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008162 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004917 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003291 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.005784 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006286 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008594 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.003003 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.005322 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008162 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.004917 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003291 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.003987 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005531 |
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.003487 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003177 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.004783 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004884 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005725 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005359 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010437 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.004361 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008677 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003521 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.004783 |
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.002736 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.004783 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010404 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008677 |
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003731 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.008017 |
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004071 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.003908 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.003521 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004745 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003731 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004378 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004884 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.003667 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004884 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.004783 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004884 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010437 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005359 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005725 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.004575 |
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002736 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.007626 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.008017 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.003667 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005359 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.005359 |
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004071 |
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003284 |
| 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | -0.002933 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008159 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004626 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003463 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005748 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.008159 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003742 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010659 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003402 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004394 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004930 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004626 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003539 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.006038 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.003788 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.003423 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.002838 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006478 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003660 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008159 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004626 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.002745 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004882 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005283 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.002907 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.002745 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004882 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003463 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005748 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.008159 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003742 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003539 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004394 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004930 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.004626 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010659 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005283 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.002907 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006478 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003660 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.006038 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.003788 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.003423 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.002838 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9983
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.002629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6965 %
Double Excitation Contribution (+/-): 0.0678 % / 0.2357 %
||T1||/||T2|| : 18.1231
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 | | 0.701305 |
| 3 2 | 2 2 | 10 | | 0.701305 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.013858 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.013858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199696
Printed all double excitations greater than 0.011019
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 : -460.1968650686318938
Iter. 1: Coupled cluster CCSD energy : -460.2085816064391111
Iter. 2: Coupled cluster CCSD energy : -460.2110985235727298
Iter. 3: Coupled cluster CCSD energy : -460.2111924030887735
Iter. 4: Coupled cluster CCSD energy : -460.2111947981081244
Iter. 5: Coupled cluster CCSD energy : -460.2111914877684740
Iter. 6: Coupled cluster CCSD energy : -460.2111922451746295
Iter. 7: Coupled cluster CCSD energy : -460.2111922490635720
CCSD energy converged to within 0.10D-07 is -460.211192249064
Final 2-norm of the CC vector function: 4.41158457D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.1968650686
Total CCSD energy: -460.2111922491
+--------------------------------------------+
! 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 0.5545724990 15.0906853425
2 0.7994380408 21.7538156790
3 0.8504804195 23.1427494576
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.656619750065886
@@ 1 2 -459.411754208310867
@@ 1 3 -459.360711829581874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9806 %
Double Excitation Contribution : 4.0194 %
||T1||/||T2|| : 4.8866
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 | | 0.972019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.053632 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.054355 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.073916 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044769 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042541 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.042236 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044769 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042541 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.042236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8826 %
Double Excitation Contribution : 4.1174 %
||T1||/||T2|| : 4.8257
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 | | 0.901380 |
| 2 2 | 2 2 | 45 | | -0.230513 |
| 3 3 | 2 2 | 51 | | -0.230513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.051560 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050816 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046793 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0734 %
Double Excitation Contribution : 2.9266 %
||T1||/||T2|| : 5.7593
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 | | -0.696168 |
| 3 3 | 1 2 | 50 | | 0.696168 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046620 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.035020 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046620 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.035020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034215
--------------------------
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 0.5006877152 13.6244057875
2 0.6982965711 19.0016162880
3 0.7591209312 20.6567313205
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.710504533863570
@@ 1 2 -459.512895677987672
@@ 1 3 -459.452071317869468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0797 %
Double Excitation Contribution (+/-): 0.1753 % / 0.7449 %
||T1||/||T2|| : 10.3762
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 | | 0.951841 |
| 1 1 | 2 5 | 34 | | -0.244180 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024757 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.021627 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021484 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.019270 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021484 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.019270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2046 %
Double Excitation Contribution (+/-): 0.1250 % / 0.6704 %
||T1||/||T2|| : 11.1677
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 | | 0.247501 |
| 1 1 | 2 5 | 34 | | 0.935989 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023030 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018806 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022573 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6168 %
Double Excitation Contribution (+/-): 0.1039 % / 0.2793 %
||T1||/||T2|| : 16.1234
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 | | 0.235905 |
| 1 1 | 3 5 | 35 | | 0.204224 |
| 2 2 | 1 2 | 44 | | 0.662839 |
| 3 3 | 1 2 | 50 | | 0.662838 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013009 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013009 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013009 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199616
Printed all double excitations greater than 0.012381
*******************************************************************************
--------------------------
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 0.3740360976 10.1780399595
2 0.6068033889 16.5119601544
3 0.8257422506 22.4695896401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.837156151487306
@@ 2 2 -459.604388860195854
@@ 2 3 -459.385449998439867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8195 %
Double Excitation Contribution : 3.1805 %
||T1||/||T2|| : 5.5174
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 | | 0.973630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.049588 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042365 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054880 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042381 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.056177 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.037786 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.037786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9572 %
Double Excitation Contribution : 3.0428 %
||T1||/||T2|| : 5.6449
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 | | 0.968509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.046012 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.067074 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037018 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8254 %
Double Excitation Contribution : 4.1746 %
||T1||/||T2|| : 4.7911
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 | | 0.971967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.048810 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.041363 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055207 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053864 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040864
*******************************************************************************
--------------------------
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 0.3534505301 9.6178781725
2 0.5670439148 15.4300498297
3 0.7997884355 21.7633504064
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.857741719008914
@@ 2 2 -459.644148334257409
@@ 2 3 -459.411403813516586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1469 %
Double Excitation Contribution (+/-): 0.1714 % / 0.6818 %
||T1||/||T2|| : 10.7802
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 | | 0.971817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024254 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020678 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029212 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020714 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | (-) 1377 | 0.018606 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.018606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2795 %
Double Excitation Contribution (+/-): 0.1176 % / 0.6029 %
||T1||/||T2|| : 11.7381
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 | | 0.969326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017180 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019280 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9755 %
Double Excitation Contribution (+/-): 0.1439 % / 0.8806 %
||T1||/||T2|| : 9.8292
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 | | 0.976863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.028346 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.022776 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020243
*******************************************************************************
--------------------------
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 0.3740360976 10.1780399595
2 0.6068033889 16.5119601544
3 0.8257422506 22.4695896401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.837156151487306
@@ 3 2 -459.604388860195854
@@ 3 3 -459.385449998439867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8195 %
Double Excitation Contribution : 3.1805 %
||T1||/||T2|| : 5.5174
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 | | 0.973630 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.037786 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.056177 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.049588 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042365 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042381 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054880 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.037786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9572 %
Double Excitation Contribution : 3.0428 %
||T1||/||T2|| : 5.6449
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 | | 0.968509 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037018 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.046012 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.067074 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8254 %
Double Excitation Contribution : 4.1746 %
||T1||/||T2|| : 4.7911
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 | | 0.971967 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.048810 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041363 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053864 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046399 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.055207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040864
*******************************************************************************
--------------------------
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 0.3534505301 9.6178781725
2 0.5670439148 15.4300498297
3 0.7997884355 21.7633504064
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.857741719008914
@@ 3 2 -459.644148334257409
@@ 3 3 -459.411403813516642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1469 %
Double Excitation Contribution (+/-): 0.1714 % / 0.6818 %
||T1||/||T2|| : 10.7802
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 | | 0.971817 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.018606 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024254 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020678 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020714 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029212 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | (-) 1481 | -0.018606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2795 %
Double Excitation Contribution (+/-): 0.1176 % / 0.6029 %
||T1||/||T2|| : 11.7381
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 | | 0.969326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.017084 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019280 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017180 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9755 %
Double Excitation Contribution (+/-): 0.1439 % / 0.8806 %
||T1||/||T2|| : 9.8292
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 | | 0.976863 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.028346 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.022776 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020243
*******************************************************************************
--------------------------
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 0.8487723467 23.0962704323
2 0.8504805624 23.1427533452
3 0.9132877843 24.8518247921
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.362419902383635
@@ 4 2 -459.360711686712762
@@ 4 3 -459.297904464790065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0258 %
Double Excitation Contribution : 2.9742 %
||T1||/||T2|| : 5.7116
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 | | -0.695304 |
| 3 2 | 1 2 | 9 | | 0.695304 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.034759 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.034759 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.034759 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.034759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6640 %
Double Excitation Contribution : 3.3360 %
||T1||/||T2|| : 5.3830
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 | | 0.694698 |
| 3 2 | 1 2 | 9 | | 0.694698 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.045919 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046520 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3786 %
Double Excitation Contribution : 2.6214 %
||T1||/||T2|| : 6.0949
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 | | -0.696562 |
| 3 2 | 2 2 | 10 | | 0.696562 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036831 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036831 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036831 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032381
*******************************************************************************
--------------------------
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 0.8137867248 22.1442632327
2 0.8494432411 23.1145263974
3 0.8763276458 23.8460882630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.397405524294300
@@ 4 2 -459.361749007990795
@@ 4 3 -459.334864603287031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3428 %
Double Excitation Contribution (+/-): 0.0995 % / 0.5576 %
||T1||/||T2|| : 12.2949
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 | | 0.702979 |
| 3 2 | 1 2 | 9 | | 0.702979 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016607 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016607 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017517 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8158 %
Double Excitation Contribution (+/-): 0.1270 % / 1.0572 %
||T1||/||T2|| : 9.1349
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 | | 0.702023 |
| 3 2 | 1 2 | 9 | | -0.702023 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.037837 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.032002 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.032002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4458 %
Double Excitation Contribution (+/-): 0.0720 % / 0.4822 %
||T1||/||T2|| : 13.3959
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 | | 0.700790 |
| 3 2 | 2 2 | 10 | | 0.700790 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.019190 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.019190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014889
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 : -460.2111922490635720
Iter. 1: Coupled cluster CC3 energy : -460.2134030531043436
Iter. 2: Coupled cluster CC3 energy : -460.2135445899438082
Iter. 3: Coupled cluster CC3 energy : -460.2135735612270651
Iter. 4: Coupled cluster CC3 energy : -460.2135734566853102
Iter. 5: Coupled cluster CC3 energy : -460.2135730040907333
Iter. 6: Coupled cluster CC3 energy : -460.2135729163908877
Iter. 7: Coupled cluster CC3 energy : -460.2135728744577818
Iter. 8: Coupled cluster CC3 energy : -460.2135728763639122
CC3 energy converged to within 0.10D-07 is -460.213572876364
Final 2-norm of the CC vector function: 1.30188380D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.2111922491
Total CC3 energy: -460.2135728764
+--------------------------------------------+
! 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= 0.850480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5530251056 15.0485786276
2 0.7974977461 21.7010175763
3 0.8471575513 23.0523296143
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.660547770714970
@@ 1 2 -459.416075130243314
@@ 1 3 -459.366415325081960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4240 %
Double Excitation Contribution : 4.5760 %
||T1||/||T2|| : 4.5665
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 | | 0.969078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3442 %
Double Excitation Contribution : 4.6558 %
||T1||/||T2|| : 4.5253
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 | | 0.897551 |
| 2 2 | 2 2 | 45 | | -0.229108 |
| 3 3 | 2 2 | 51 | | -0.229108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6713 %
Double Excitation Contribution : 5.3287 %
||T1||/||T2|| : 4.2150
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 | | -0.687159 |
| 3 3 | 1 2 | 50 | | 0.687159 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
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= 0.847158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553026 15.048603
2 0.797500 21.701086
3 0.847162 23.052459
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.366410564614682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4240 %
Double Excitation Contribution : 4.5760 %
||T1||/||T2|| : 4.5665
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 | | 0.969078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056892 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062675 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078328 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047005 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046495 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045330 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047005 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046495 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3442 %
Double Excitation Contribution : 4.6558 %
||T1||/||T2|| : 4.5253
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 | | 0.897551 |
| 2 2 | 2 2 | 45 | | -0.229109 |
| 3 3 | 2 2 | 51 | | -0.229109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053540 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053285 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048469 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6713 %
Double Excitation Contribution : 5.3287 %
||T1||/||T2|| : 4.2150
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 | | -0.687159 |
| 3 3 | 1 2 | 50 | | 0.687159 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.069322 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.090258 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.069322 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.090258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
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= 0.797500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553064 15.049644
2 0.797547 21.702360
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.416025779481174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4353 %
Double Excitation Contribution : 4.5647 %
||T1||/||T2|| : 4.5724
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 | | 0.969137 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056827 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.062495 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.078252 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046960 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046411 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045272 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046960 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046411 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution : 4.6467 %
||T1||/||T2|| : 4.5299
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 | | 0.897602 |
| 2 2 | 2 2 | 45 | | -0.229116 |
| 3 3 | 2 2 | 51 | | -0.229116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.053499 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053249 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048436 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043113
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553234 15.054265
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.553234 15.054264
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 -459.660338838582334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4830 %
Double Excitation Contribution : 4.5170 %
||T1||/||T2|| : 4.5977
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 | | 0.969391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.056571 |
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.061694 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.077947 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046796 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046083 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.045018 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046796 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046083 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.045018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042506
--------------------------
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= 0.759121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4998818324 13.6024766004
2 0.6972547169 18.9732659926
3 0.7575033757 20.6127153960
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.713691043987751
@@ 1 2 -459.516318159507193
@@ 1 3 -459.456069500682986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1917 % / 0.8270 %
||T1||/||T2|| : 9.8570
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 | | 0.951449 |
| 1 1 | 2 5 | 34 | | -0.243549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.1356 % / 0.7322 %
||T1||/||T2|| : 10.6877
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 | | 0.245744 |
| 1 1 | 2 5 | 34 | | 0.935657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5877 %
Double Excitation Contribution (+/-): 0.1095 % / 0.3028 %
||T1||/||T2|| : 15.5421
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 | | 0.234452 |
| 1 1 | 3 5 | 35 | | 0.202802 |
| 2 2 | 1 2 | 44 | | 0.663192 |
| 3 3 | 1 2 | 50 | | 0.663192 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012842
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= 0.757503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499881 13.602467
2 0.697255 18.973271
3 0.757504 20.612737
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.456068719971938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9813 %
Double Excitation Contribution (+/-): 0.1917 % / 0.8270 %
||T1||/||T2|| : 9.8570
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 | | 0.951450 |
| 1 1 | 2 5 | 34 | | -0.243547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026304 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022860 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022409 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020727 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022409 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.1356 % / 0.7322 %
||T1||/||T2|| : 10.6877
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 | | 0.245742 |
| 1 1 | 2 5 | 34 | | 0.935658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023959 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019609 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023317 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5877 %
Double Excitation Contribution (+/-): 0.1095 % / 0.3028 %
||T1||/||T2|| : 15.5422
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 | | 0.234452 |
| 1 1 | 3 5 | 35 | | 0.202802 |
| 2 2 | 1 2 | 44 | | 0.663192 |
| 3 3 | 1 2 | 50 | | 0.663192 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013210 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013210 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013210 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012842
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= 0.697255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499908 13.603193
2 0.697288 18.974185
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.516284377698298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9831 %
Double Excitation Contribution (+/-): 0.1914 % / 0.8256 %
||T1||/||T2|| : 9.8658
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 | | 0.951461 |
| 1 1 | 2 5 | 34 | | -0.243550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026275 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022839 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022390 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020700 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022390 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1335 %
Double Excitation Contribution (+/-): 0.1354 % / 0.7312 %
||T1||/||T2|| : 10.6958
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 | | 0.245768 |
| 1 1 | 2 5 | 34 | | 0.935662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.023946 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019594 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023304 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018618
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500000 13.605694
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.713572800782345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9895 %
Double Excitation Contribution (+/-): 0.1903 % / 0.8202 %
||T1||/||T2|| : 9.8973
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 | | 0.951498 |
| 1 1 | 2 5 | 34 | | -0.243537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026173 |
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.022766 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022337 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020600 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022337 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020105
*******************************************************************************
--------------------------
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= 0.825742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3725832799 10.1385067793
2 0.6048256499 16.4581431402
3 0.8238795631 22.4189033344
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.840989596475026
@@ 2 2 -459.608747226436606
@@ 2 3 -459.389693313257965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4267 %
Double Excitation Contribution : 3.5733 %
||T1||/||T2|| : 5.1947
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 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057889 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6762 %
Double Excitation Contribution : 3.3238 %
||T1||/||T2|| : 5.3931
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2043 %
Double Excitation Contribution : 4.7957 %
||T1||/||T2|| : 4.4556
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 | | 0.968596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043798
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= 0.823880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372584 10.138527
2 0.604827 16.458180
3 0.823881 22.418940
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.389691976790573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4267 %
Double Excitation Contribution : 3.5733 %
||T1||/||T2|| : 5.1947
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 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.058153 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045490 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057890 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045655 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.060162 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038674 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6762 %
Double Excitation Contribution : 3.3238 %
||T1||/||T2|| : 5.3931
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.048045 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070388 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037672 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2043 %
Double Excitation Contribution : 4.7957 %
||T1||/||T2|| : 4.4556
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 | | 0.968596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.067429 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.050547 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058093 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.055291 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.047137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043798
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= 0.604827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372718 10.142176
2 0.605005 16.463031
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= 0.605005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372718 10.142174
2 0.605005 16.463028
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.608567703014785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4572 %
Double Excitation Contribution : 3.5428 %
||T1||/||T2|| : 5.2179
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 | | 0.971454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.057387 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045290 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057649 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045385 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059872 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038610 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196425
Printed all double excitations greater than 0.037644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6968 %
Double Excitation Contribution : 3.3032 %
||T1||/||T2|| : 5.4105
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 | | 0.967152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.047897 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.070189 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.037630 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.037630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372849 10.145738
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372849 10.145736
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.840723916428828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4844 %
Double Excitation Contribution : 3.5156 %
||T1||/||T2|| : 5.2388
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 | | 0.971615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.056740 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.045100 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057429 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045146 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.059611 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.038548 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037500
*******************************************************************************
--------------------------
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= 0.799788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3523102485 9.5868495339
2 0.5655141593 15.3884230661
3 0.7980350879 21.7156393908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.861262627833753
@@ 2 2 -459.648058717019012
@@ 2 3 -459.415537788430299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
||T1||/||T2|| : 10.1898
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 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2002 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
||T1||/||T2|| : 11.1369
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 | | 0.968943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019769 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
||T1||/||T2|| : 8.9466
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 | | 0.975575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
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= 0.798035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352310 9.586842
2 0.565515 15.388434
3 0.798035 21.715649
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.415537425674017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
||T1||/||T2|| : 10.1898
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 | | 0.970846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.028333 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022232 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030977 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2002 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
||T1||/||T2|| : 11.1369
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 | | 0.968943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019768 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017953 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017962 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019611 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
||T1||/||T2|| : 8.9466
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 | | 0.975575 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.041933 |
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029092 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
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= 0.565515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352434 9.590220
2 0.565675 15.392791
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= 0.565675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352434 9.590221
2 0.565675 15.392790
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.647898224800940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1894 % / 0.7563 %
||T1||/||T2|| : 10.2343
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 | | 0.970931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027957 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022127 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030829 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2067 %
Double Excitation Contribution (+/-): 0.1316 % / 0.6616 %
||T1||/||T2|| : 11.1830
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 | | 0.968995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.019380 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017898 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.017837 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.019589 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017813
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352538 9.593054
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352538 9.593054
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 -459.861034616681877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0607 %
Double Excitation Contribution (+/-): 0.1882 % / 0.7511 %
||T1||/||T2|| : 10.2693
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 | | 0.970995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.027660 |
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.022044 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030715 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019384
*******************************************************************************
--------------------------
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= 0.825742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3725832799 10.1385067793
2 0.6048256499 16.4581431402
3 0.8238795631 22.4189033344
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.840989596475026
@@ 3 2 -459.608747226436606
@@ 3 3 -459.389693313258022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4267 %
Double Excitation Contribution : 3.5733 %
||T1||/||T2|| : 5.1947
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 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057889 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6762 %
Double Excitation Contribution : 3.3238 %
||T1||/||T2|| : 5.3931
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2043 %
Double Excitation Contribution : 4.7957 %
||T1||/||T2|| : 4.4556
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 | | 0.968596 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043798
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= 0.823880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372584 10.138527
2 0.604827 16.458180
3 0.823881 22.418940
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.389691976790573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4267 %
Double Excitation Contribution : 3.5733 %
||T1||/||T2|| : 5.1947
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 | | 0.971271 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038674 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.060162 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.058153 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045490 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045655 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057890 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6762 %
Double Excitation Contribution : 3.3238 %
||T1||/||T2|| : 5.3931
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 | | 0.967037 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037672 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.048045 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070388 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2043 %
Double Excitation Contribution : 4.7957 %
||T1||/||T2|| : 4.4556
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 | | 0.968596 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.067429 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.050547 |
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.055291 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.047137 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043798
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= 0.604827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372718 10.142176
2 0.605005 16.463031
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= 0.605005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372718 10.142174
2 0.605005 16.463028
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.608567703014785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4572 %
Double Excitation Contribution : 3.5428 %
||T1||/||T2|| : 5.2179
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 | | 0.971454 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038610 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059872 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.057387 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045290 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045385 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057649 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196425
Printed all double excitations greater than 0.037644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6968 %
Double Excitation Contribution : 3.3032 %
||T1||/||T2|| : 5.4105
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 | | 0.967152 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.037630 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.047897 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.070189 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.037630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372849 10.145738
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372849 10.145736
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.840723916428828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4844 %
Double Excitation Contribution : 3.5156 %
||T1||/||T2|| : 5.2388
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 | | 0.971615 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038548 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.059611 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.056740 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.045100 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045146 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057429 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.038548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196453
Printed all double excitations greater than 0.037500
*******************************************************************************
--------------------------
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= 0.799788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3523102485 9.5868495339
2 0.5655141593 15.3884230661
3 0.7980350879 21.7156393908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.861262627833753
@@ 3 2 -459.648058717019012
@@ 3 3 -459.415537788430299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
||T1||/||T2|| : 10.1898
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 | | 0.970845 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2002 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
||T1||/||T2|| : 11.1369
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 | | 0.968943 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019769 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
||T1||/||T2|| : 8.9466
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 | | 0.975575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
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= 0.798035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352310 9.586842
2 0.565515 15.388434
3 0.798035 21.715649
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.415537425674017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0461 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7629 %
||T1||/||T2|| : 10.1898
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 | | 0.970846 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.028333 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022232 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022286 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2002 %
Double Excitation Contribution (+/-): 0.1330 % / 0.6668 %
||T1||/||T2|| : 11.1369
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 | | 0.968943 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019611 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019768 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017953 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017962 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7661 %
Double Excitation Contribution (+/-): 0.1524 % / 1.0815 %
||T1||/||T2|| : 8.9466
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 | | 0.975575 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.041933 |
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029092 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022216
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= 0.565515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352434 9.590220
2 0.565675 15.392791
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= 0.565675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352434 9.590221
2 0.565675 15.392790
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.647898224800997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1894 % / 0.7563 %
||T1||/||T2|| : 10.2343
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 | | 0.970931 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027957 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022127 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022153 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2067 %
Double Excitation Contribution (+/-): 0.1316 % / 0.6616 %
||T1||/||T2|| : 11.1830
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 | | 0.968995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019589 |
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.019380 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017898 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.017837 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.019589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017813
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352538 9.593054
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352538 9.593054
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 -459.861034616681877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0607 %
Double Excitation Contribution (+/-): 0.1882 % / 0.7511 %
||T1||/||T2|| : 10.2693
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 | | 0.970995 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.027660 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.022044 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022053 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019384
*******************************************************************************
--------------------------
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= 0.913288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8465675253 23.0362741916
2 0.8470311083 23.0488889261
3 0.8971475621 24.4126270061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.367005351028979
@@ 4 2 -459.366541768051491
@@ 4 3 -459.316425314236540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8333 %
Double Excitation Contribution : 3.1667 %
||T1||/||T2|| : 5.5298
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 | | -0.694520 |
| 3 2 | 1 2 | 9 | | 0.694520 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1895 %
Double Excitation Contribution : 6.8105 %
||T1||/||T2|| : 3.6991
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 | | 0.681736 |
| 3 2 | 1 2 | 9 | | 0.681736 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.144148 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.092139 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.092139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193069
Printed all double excitations greater than 0.052194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8242 %
Double Excitation Contribution : 90.1758 %
||T1||/||T2|| : 0.3301
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 | | 0.146697 |
| 2 3 | 2 2 | 16 | | 0.165989 |
| 3 2 | 1 2 | 9 | | 0.146697 |
| 3 2 | 2 2 | 10 | | 0.165989 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.809565 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303626 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.062687
Printed all double excitations greater than 0.189922
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= 0.897148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846580 23.036610
2 0.847065 23.049812
3 0.897701 24.427683
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= 0.897701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846579 23.036599
2 0.847064 23.049782
3 0.897682 24.427167
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.315890974222782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8333 %
Double Excitation Contribution : 3.1667 %
||T1||/||T2|| : 5.5298
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 | | -0.694520 |
| 3 2 | 1 2 | 9 | | 0.694520 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.036011 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.036011 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.036011 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.036011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2651 %
Double Excitation Contribution : 6.7349 %
||T1||/||T2|| : 3.7213
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 | | 0.682018 |
| 3 2 | 1 2 | 9 | | 0.682018 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.142470 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.091503 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.091503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193148
Printed all double excitations greater than 0.051903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0069 %
Double Excitation Contribution : 89.9931 %
||T1||/||T2|| : 0.3335
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 | | 0.145465 |
| 2 3 | 2 2 | 16 | | 0.169778 |
| 3 2 | 1 2 | 9 | | 0.145465 |
| 3 2 | 2 2 | 10 | | 0.169778 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.808300 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.303763 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.303763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.063267
Printed all double excitations greater than 0.189729
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= 0.847064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846621 23.037741
2 0.847164 23.052509
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= 0.847164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846621 23.037739
2 0.847164 23.052504
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.366408911989140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8374 %
Double Excitation Contribution : 3.1626 %
||T1||/||T2|| : 5.5335
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 | | -0.694535 |
| 3 2 | 1 2 | 9 | | 0.694535 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4885 %
Double Excitation Contribution : 6.5115 %
||T1||/||T2|| : 3.7891
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 | | 0.682847 |
| 3 2 | 1 2 | 9 | | 0.682847 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137418 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.089578 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.089578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193379
Printed all double excitations greater than 0.051035
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.846621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.846622 23.037750
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.366951128745711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8374 %
Double Excitation Contribution : 3.1626 %
||T1||/||T2|| : 5.5335
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 | | -0.694535 |
| 3 2 | 1 2 | 9 | | 0.694535 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.035982 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.035982 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.035982 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.035982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
*******************************************************************************
--------------------------
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= 0.876328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8115246660 22.0827094833
2 0.8350219628 22.7221034524
3 0.8536350494 23.2285913039
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.402048210332111
@@ 4 2 -459.378550913605977
@@ 4 3 -459.359937826979035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
||T1||/||T2|| : 11.8263
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 | | 0.702706 |
| 3 2 | 1 2 | 9 | | 0.702706 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7788 %
Double Excitation Contribution (+/-): 0.3449 % / 38.8763 %
||T1||/||T2|| : 1.2448
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 | | 0.545810 |
| 3 2 | 1 2 | 9 | | -0.545810 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.516332 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.215596 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.215596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.155922
Printed all double excitations greater than 0.125254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9499 %
Double Excitation Contribution (+/-): 0.5295 % / 8.5206 %
||T1||/||T2|| : 3.1701
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 | | 0.674274 |
| 3 2 | 1 2 | 9 | | -0.674274 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.249636 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.074519 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.063256 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.074519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.190735
Printed all double excitations greater than 0.060167
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= 0.853635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811538 22.083076
2 0.835619 22.738362
3 0.853912 23.236127
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= 0.853912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811538 22.083072
2 0.835612 22.738169
3 0.853909 23.236038
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.359664159990473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
||T1||/||T2|| : 11.8263
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 | | 0.702706 |
| 3 2 | 1 2 | 9 | | 0.702706 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9376 %
Double Excitation Contribution (+/-): 0.3234 % / 36.7390 %
||T1||/||T2|| : 1.3031
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 | | 0.555738 |
| 3 2 | 1 2 | 9 | | -0.555738 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.500818 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.210424 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.210424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.158666
Printed all double excitations greater than 0.121758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2717 %
Double Excitation Contribution (+/-): 0.5459 % / 9.1824 %
||T1||/||T2|| : 3.0462
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 | | 0.671750 |
| 3 2 | 1 2 | 9 | | -0.671750 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.259331 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.078720 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.064449 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.078720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190023
Printed all double excitations greater than 0.062380
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= 0.835612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811549 22.083364
2 0.836076 22.750784
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= 0.836076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811548 22.083357
2 0.836070 22.750634
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.377502452873784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2901 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6075 %
||T1||/||T2|| : 11.8263
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 | | 0.702706 |
| 3 2 | 1 2 | 9 | | 0.702706 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016879 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016879 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018939 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6626 %
Double Excitation Contribution (+/-): 0.3058 % / 35.0316 %
||T1||/||T2|| : 1.3527
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 | | 0.563519 |
| 3 2 | 1 2 | 9 | | -0.563519 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.488152 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.206107 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.206107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.160826
Printed all double excitations greater than 0.118891
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811580 22.084206
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.401993227398066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2910 %
Double Excitation Contribution (+/-): 0.1024 % / 0.6066 %
||T1||/||T2|| : 11.8343
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 | | 0.702709 |
| 3 2 | 1 2 | 9 | | 0.702709 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.016872 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.016872 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018915 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016840
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0416885581
Total MP2 energy: -460.1964902588
Total CC2 energy: -460.1968650686
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5604243 | 15.24992 | 122998.921 | 97.41 |
| ^1A1 | 2 | 0.8080679 | 21.98865 | 177350.410 | 97.86 |
| ^1A1 | 3 | 0.8566473 | 23.31056 | 188012.347 | 98.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5048392 | 13.73737 | 110799.391 | 99.36 |
| ^3A1 | 2 | 0.7030689 | 19.13148 | 154305.786 | 99.50 |
| ^3A1 | 3 | 0.7609784 | 20.70728 | 167015.454 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 |
| ^1B1 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 |
| ^1B1 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 |
| ^3B1 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 |
| ^3B1 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3770278 | 10.25945 | 82748.027 | 97.79 |
| ^1B2 | 2 | 0.6114792 | 16.63920 | 134204.180 | 98.12 |
| ^1B2 | 3 | 0.8354205 | 22.73295 | 183353.598 | 97.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3556322 | 9.67724 | 78052.243 | 99.35 |
| ^3B2 | 2 | 0.5701537 | 15.51467 | 125134.280 | 99.50 |
| ^3B2 | 3 | 0.8075414 | 21.97432 | 177234.860 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8559540 | 23.29169 | 187860.192 | 98.55 |
| ^1A2 | 2 | 0.8566474 | 23.31056 | 188012.366 | 98.55 |
| ^1A2 | 3 | 0.9190055 | 25.00741 | 201698.398 | 98.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8181724 | 22.26360 | 179568.091 | 99.62 |
| ^3A2 | 2 | 0.8587448 | 23.36763 | 188472.695 | 99.57 |
| ^3A2 | 3 | 0.8802089 | 23.95170 | 193183.518 | 99.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6364407439
2 ^1A1 -459.3887971349
3 ^1A1 -459.3402177774
1 ^3A1 -459.6920258908
2 ^3A1 -459.4937961678
3 ^3A1 -459.4358866588
1 ^1B1 -459.8198373130
2 ^1B1 -459.5853858266
3 ^1B1 -459.3614445966
1 ^3B1 -459.8412328808
2 ^3B1 -459.6267113307
3 ^3B1 -459.3893236198
1 ^1B2 -459.8198373130
2 ^1B2 -459.5853858266
3 ^1B2 -459.3614445966
1 ^3B2 -459.8412328808
2 ^3B2 -459.6267113307
3 ^3B2 -459.3893236198
1 ^1A2 -459.3409110472
2 ^1A2 -459.3402176916
3 ^1A2 -459.2778595400
1 ^3A2 -459.3786926374
2 ^3A2 -459.3381202773
3 ^3A2 -459.3166561854
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.1968650686
Total CCSD energy: -460.2111922491
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5545725 | 15.09069 | 121714.594 | 95.98 |
| ^1A1 | 2 | 0.7994380 | 21.75382 | 175456.368 | 95.88 |
| ^1A1 | 3 | 0.8504804 | 23.14275 | 186658.875 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5006877 | 13.62441 | 109888.251 | 99.08 |
| ^3A1 | 2 | 0.6982966 | 19.00162 | 153258.381 | 99.20 |
| ^3A1 | 3 | 0.7591209 | 20.65673 | 166607.785 | 99.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 |
| ^1B1 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 |
| ^1B1 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 |
| ^3B1 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 |
| ^3B1 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3740361 | 10.17804 | 82091.434 | 96.82 |
| ^1B2 | 2 | 0.6068034 | 16.51196 | 133177.949 | 96.96 |
| ^1B2 | 3 | 0.8257423 | 22.46959 | 181229.474 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3534505 | 9.61788 | 77573.424 | 99.15 |
| ^3B2 | 2 | 0.5670439 | 15.43005 | 124451.753 | 99.28 |
| ^3B2 | 3 | 0.7997884 | 21.76335 | 175533.270 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8487723 | 23.09627 | 186283.996 | 97.03 |
| ^1A2 | 2 | 0.8504806 | 23.14275 | 186658.906 | 96.66 |
| ^1A2 | 3 | 0.9132878 | 24.85182 | 200443.498 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8137867 | 22.14426 | 178605.540 | 99.34 |
| ^3A2 | 2 | 0.8494432 | 23.11453 | 186431.240 | 98.82 |
| ^3A2 | 3 | 0.8763276 | 23.84609 | 192331.685 | 99.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6566197501
2 ^1A1 -459.4117542083
3 ^1A1 -459.3607118296
1 ^3A1 -459.7105045339
2 ^3A1 -459.5128956780
3 ^3A1 -459.4520713179
1 ^1B1 -459.8371561515
2 ^1B1 -459.6043888602
3 ^1B1 -459.3854499984
1 ^3B1 -459.8577417190
2 ^3B1 -459.6441483343
3 ^3B1 -459.4114038135
1 ^1B2 -459.8371561515
2 ^1B2 -459.6043888602
3 ^1B2 -459.3854499984
1 ^3B2 -459.8577417190
2 ^3B2 -459.6441483343
3 ^3B2 -459.4114038135
1 ^1A2 -459.3624199024
2 ^1A2 -459.3607116867
3 ^1A2 -459.2979044648
1 ^3A2 -459.3974055243
2 ^3A2 -459.3617490080
3 ^3A2 -459.3348646033
Total SCF energy: -460.0416885581
Total RSTAR energy: -460.2111922491
Total CC3 energy: -460.2135728764
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5532340 | 15.05426 | 121420.835 | 95.48 |
| ^1A1 | 2 | 0.7975471 | 21.70236 | 175041.353 | 95.35 |
| ^1A1 | 3 | 0.8471623 | 23.05246 | 185930.634 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5000001 | 13.60569 | 109737.331 | 98.99 |
| ^3A1 | 2 | 0.6972885 | 18.97419 | 153037.135 | 99.13 |
| ^3A1 | 3 | 0.7575042 | 20.61274 | 166252.944 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 |
| ^1B1 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 |
| ^1B1 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 |
| ^3B1 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 |
| ^3B1 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3728490 | 10.14574 | 81830.887 | 96.48 |
| ^1B2 | 2 | 0.6050052 | 16.46303 | 132783.286 | 96.70 |
| ^1B2 | 3 | 0.8238809 | 22.41894 | 180820.955 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3525383 | 9.59305 | 77373.204 | 99.06 |
| ^3B2 | 2 | 0.5656747 | 15.39279 | 124151.234 | 99.21 |
| ^3B2 | 3 | 0.7980355 | 21.71565 | 175148.535 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8466217 | 23.03775 | 185811.994 | 96.84 |
| ^1A2 | 2 | 0.8471640 | 23.05250 | 185930.997 | 93.49 |
| ^1A2 | 3 | 0.8976819 | 24.42717 | 197018.403 | 10.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8115796 | 22.08421 | 178121.143 | 99.29 |
| ^3A2 | 2 | 0.8360704 | 22.75063 | 183496.246 | 64.66 |
| ^3A2 | 3 | 0.8539087 | 23.23604 | 187411.299 | 90.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6603388386
2 ^1A1 -459.4160257795
3 ^1A1 -459.3664105646
1 ^3A1 -459.7135728008
2 ^3A1 -459.5162843777
3 ^3A1 -459.4560687200
1 ^1B1 -459.8407239164
2 ^1B1 -459.6085677030
3 ^1B1 -459.3896919768
1 ^3B1 -459.8610346167
2 ^3B1 -459.6478982248
3 ^3B1 -459.4155374257
1 ^1B2 -459.8407239164
2 ^1B2 -459.6085677030
3 ^1B2 -459.3896919768
1 ^3B2 -459.8610346167
2 ^3B2 -459.6478982248
3 ^3B2 -459.4155374257
1 ^1A2 -459.3669511287
2 ^1A2 -459.3664089120
3 ^1A2 -459.3158909742
1 ^3A2 -459.4019932274
2 ^3A2 -459.3775024529
3 ^3A2 -459.3596641600
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 373.243 112.034
Date and time (Linux) : Thu Jan 16 08:17:48 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 minutes 13 seconds
Total wall time used in DALTON: 1 minute 52 seconds
Date and time (Linux) : Thu Jan 16 08:17:48 2020
Host name : nazare094.cluster
Reference in New Issue View Git Blame Copy Permalink