loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/N2/DZ/n2_n2-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

15127 lines
611 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) : Wed Oct 9 08:25:46 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:46 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 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 14 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 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.898018
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.835532
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.859828
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862098
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862361
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862315
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862316
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862315
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -104.163271650743 5.13D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119
1.68314654 3.08204447 3.83768232
2 B3u -1.11332201 0.61127724 2.74855065
3 B2u -1.11332201 0.61127724 2.74855065
4 B1g 1.68314654
5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329
2.81093227 4.73549077 14.12134132
6 B2g 0.52090085 1.41228839 4.55009393
7 B3g 0.52090085 1.41228839 4.55009393
8 Au 2.81093227
E(LUMO) : 0.52090085 au (symmetry 6)
- E(HOMO) : -0.55448946 au (symmetry 5)
------------------------------------------
gap : 1.07539030 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.163271650743
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.163271650743
@ Final gradient norm: 0.000000512555
Date and time (Linux) : Wed Oct 9 08:25:46 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770
2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978
3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530
4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247
5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147
6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140
7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140
8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964
Orbital 8
1 N :s 0.9130
2 N :s 4.1640
3 N :s -1.6589
4 N :pz 1.2138
5 N :pz -0.3823
6 N :dxx -0.4374
7 N :dyy -0.4374
8 N :dzz -1.0783
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7470 0.6009 0.6845
2 N :px -0.2854 -0.8882 -0.4590
3 N :dxz -0.0483 -0.0359 0.8947
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7470 0.6009 0.6845
2 N :py -0.2854 -0.8882 -0.4590
3 N :dyz -0.0483 -0.0359 0.8947
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5481
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183
2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818
3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105
4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809
5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616
6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211
7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211
8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187
Orbital 8
1 N :s 4.4182
2 N :s 14.3119
3 N :s -4.7825
4 N :pz -5.0998
5 N :pz 1.5930
6 N :dxx -0.7022
7 N :dyy -0.7022
8 N :dzz 0.1151
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.3864 -0.8809 -3.1805
2 N :px 1.8020 2.0824 0.5715
3 N :dxz -0.0213 -0.4150 1.4964
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.3864 -0.8809 -3.1805
2 N :py 1.8020 2.0824 0.5715
3 N :dyz -0.0213 -0.4150 1.4964
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.2211
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:46 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -104.3644131234634074
Iter. 1: Coupled cluster CC2 energy : -104.3643772103498577
Iter. 2: Coupled cluster CC2 energy : -104.3651108964232748
Iter. 3: Coupled cluster CC2 energy : -104.3651610062631505
Iter. 4: Coupled cluster CC2 energy : -104.3651555777098281
Iter. 5: Coupled cluster CC2 energy : -104.3651558067043936
Iter. 6: Coupled cluster CC2 energy : -104.3651559268722053
Iter. 7: Coupled cluster CC2 energy : -104.3651559214733311
CC2 energy converged to within 0.10D-07 is -104.365155921473
Final 2-norm of the CC vector function: 9.67754609D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total MP2 energy: -104.3644131235
Total CC2 energy: -104.3651559215
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8368297569 22.7712960343
2 0.9247964718 25.1649921098
3 1.0201941638 27.7608953599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.528326164537290
@@ 1 2 -103.440359449687605
@@ 1 3 -103.344961757673289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6795 %
Double Excitation Contribution : 2.3205 %
||T1||/||T2|| : 6.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.977408 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.051253 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056159 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.034318 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035575 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.034318 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035575 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.033826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197666
Printed all double excitations greater than 0.030466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1725 %
Double Excitation Contribution : 2.8275 %
||T1||/||T2|| : 5.8623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.965777 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.066585 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057502 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045019 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.035737 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.035333 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.035737 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.035333 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.041556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197152
Printed all double excitations greater than 0.033630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3985 %
Double Excitation Contribution : 2.6015 %
||T1||/||T2|| : 6.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.976853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.039017 |
| 2 1 2 1 | 1 2 1 3 | 16 12 | 132 | 0.035383 |
| 3 1 3 1 | 1 2 1 3 | 18 12 | 165 | 0.035383 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.036205 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.037806 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.037806 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.032599 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.032599 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.037742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032258
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7130039378 19.4018240945
2 0.8832102760 24.0333741595
3 0.9646119623 26.2484267201
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.652151983680895
@@ 1 2 -103.481945645433825
@@ 1 3 -103.400543959157901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6826 %
Double Excitation Contribution (+/-): 0.0995 % / 0.2179 %
||T1||/||T2|| : 17.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.535535 |
| 5 5 | 1 2 | 26 | | 0.821762 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016869 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012333 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.012129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199682
Printed all double excitations greater than 0.011267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.3263 % / 0.7728 %
||T1||/||T2|| : 9.4858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.813504 |
| 5 5 | 1 2 | 26 | | 0.549143 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037949 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.022466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1685 %
Double Excitation Contribution (+/-): 0.2523 % / 0.5792 %
||T1||/||T2|| : 10.9205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.205389 |
| 1 1 | 2 3 | 12 | | 0.967970 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018238
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7217293188 19.6392537901
2 0.7692838963 20.9332796700
3 1.3947821438 37.9539528035
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.643426602649157
@@ 2 2 -103.595872025128344
@@ 2 3 -102.970373777697773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8461 %
Double Excitation Contribution : 2.1539 %
||T1||/||T2|| : 6.7399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979769 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045900 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.036269 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.034816 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.035540 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4900 %
Double Excitation Contribution : 2.5100 %
||T1||/||T2|| : 6.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.979475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.049954 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055125 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.037073 |
| 6 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.032372 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.032408 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.032587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1716 %
Double Excitation Contribution : 2.8284 %
||T1||/||T2|| : 5.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.960409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.043904 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.038099 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.073737 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033636
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192311870 16.8501377431
2 0.7489055811 20.3787575046
3 1.3710064211 37.3069824796
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.745924734515327
@@ 2 2 -103.616250340363592
@@ 2 3 -102.994149500347334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5457 %
Double Excitation Contribution (+/-): 0.1082 % / 0.3461 %
||T1||/||T2|| : 14.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.219403 |
| 6 5 | 1 2 | 16 | | 0.963213 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015261 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.014559 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015807 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.017071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.2052 % / 0.5469 %
||T1||/||T2|| : 11.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.969259 |
| 6 5 | 1 2 | 16 | | 0.210072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024073 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1989 %
Double Excitation Contribution (+/-): 0.2097 % / 0.5914 %
||T1||/||T2|| : 11.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.774064 |
| 1 2 | 2 1 | 8 | | 0.267862 |
| 6 5 | 2 2 | 17 | | 0.542226 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.024199 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.025024 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.023129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017901
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7217293191 19.6392537966
2 0.7692838965 20.9332796731
3 1.3947821433 37.9539527909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.643426602410202
@@ 3 2 -103.595872025013236
@@ 3 3 -102.970373778159328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8461 %
Double Excitation Contribution : 2.1539 %
||T1||/||T2|| : 6.7399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979769 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.032705 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.032804 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.034816 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.035540 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045900 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.036269 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4900 %
Double Excitation Contribution : 2.5100 %
||T1||/||T2|| : 6.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.979475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.041496 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.033170 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.049954 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055125 |
| 7 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.032372 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.037073 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039252 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.032587 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.032408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1716 %
Double Excitation Contribution : 2.8284 %
||T1||/||T2|| : 5.8614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.960409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.043904 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.073737 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061603 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.038099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.033636
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192311871 16.8501377482
2 0.7489055813 20.3787575110
3 1.3710064210 37.3069824754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.745924734328852
@@ 3 2 -103.616250340125930
@@ 3 3 -102.994149500502573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5457 %
Double Excitation Contribution (+/-): 0.1082 % / 0.3461 %
||T1||/||T2|| : 14.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.219403 |
| 7 5 | 1 2 | 16 | | 0.963213 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.013959 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.014559 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.015807 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.015261 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.017071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.2052 % / 0.5469 %
||T1||/||T2|| : 11.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.969259 |
| 7 5 | 1 2 | 16 | | 0.210072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.019922 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024073 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1989 %
Double Excitation Contribution (+/-): 0.2097 % / 0.5914 %
||T1||/||T2|| : 11.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.774064 |
| 1 3 | 2 1 | 9 | | 0.267862 |
| 7 5 | 2 2 | 17 | | 0.542226 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.024199 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.025024 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.023129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017901
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.295
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2605587683 34.3015489626
2 1.2689823523 34.5307663453
3 1.6945290600 46.1104813063
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.104597153203741
@@ 4 2 -103.096173569130400
@@ 4 3 -102.670626861486383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7669 %
Double Excitation Contribution : 2.2331 %
||T1||/||T2|| : 6.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699124 |
| 3 2 | 1 1 | 4 | | 0.699124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035214 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.032645 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032365 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038084 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.038084 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032645 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035214 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.032365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8413 %
Double Excitation Contribution : 2.1587 %
||T1||/||T2|| : 6.7323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.699428 |
| 3 2 | 1 1 | 4 | | 0.699428 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.030654 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.030654 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.032548 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.038284 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.038284 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.030654 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030654 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.032548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0080 %
Double Excitation Contribution : 1.9920 %
||T1||/||T2|| : 7.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.985402 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.051331 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.028835 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.030533 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.035395 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.028835 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.030533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
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 1.2447369657 33.8710158132
2 1.2708660158 34.5820234342
3 1.6838582650 45.8201142047
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.120418955804212
@@ 4 2 -103.094289905715101
@@ 4 3 -102.681297656449487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3216 %
Double Excitation Contribution (+/-): 0.1927 % / 0.4857 %
||T1||/||T2|| : 12.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704538 |
| 3 2 | 1 1 | 4 | | 0.704538 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.016793 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019027 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.016793 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.019027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2608 %
Double Excitation Contribution (+/-): 0.1972 % / 0.5419 %
||T1||/||T2|| : 11.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.704483 |
| 3 2 | 1 1 | 4 | | 0.704483 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019303 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5025 %
Double Excitation Contribution (+/-): 0.1288 % / 0.3687 %
||T1||/||T2|| : 14.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.992297 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.014254 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.015143 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.017614 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.014254 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.015143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014107
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7953106003 21.6415023121
2 0.9099945490 24.7622113031
3 1.0171830827 27.6789596757
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.569845321133982
@@ 5 2 -103.455161372425849
@@ 5 3 -103.347972838754245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9317 %
Double Excitation Contribution : 3.0683 %
||T1||/||T2|| : 5.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.294026 |
| 5 1 | 1 3 | 13 | | 0.934152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.084838 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.036443 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.036443 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.085242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196908
Printed all double excitations greater than 0.035033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2951 %
Double Excitation Contribution : 2.7049 %
||T1||/||T2|| : 5.9975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.940810 |
| 5 1 | 1 3 | 13 | | 0.279381 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.037674 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.038252 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.037674 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.038252 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.067596 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040750 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.034355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5401 %
Double Excitation Contribution : 2.4599 %
||T1||/||T2|| : 6.2970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.956591 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.034559 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.034559 |
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.066962 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.042955 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.042955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197525
Printed all double excitations greater than 0.031368
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7164698535 19.4961364590
2 0.8861063925 24.1121814979
3 0.9711057320 26.4251311824
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.648686067954046
@@ 5 2 -103.479049528949076
@@ 5 3 -103.394050189454973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5703 %
Double Excitation Contribution (+/-): 0.1090 % / 0.3207 %
||T1||/||T2|| : 15.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.540509 |
| 5 1 | 1 3 | 13 | | 0.816497 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.020754 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.014608 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.014608 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.014868 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.013292 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014680 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9088 %
Double Excitation Contribution (+/-): 0.3081 % / 0.7830 %
||T1||/||T2|| : 9.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.812666 |
| 5 1 | 1 3 | 13 | | 0.551008 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029035 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.021774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4027 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4580 %
||T1||/||T2|| : 12.9004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.210585 |
| 1 5 | 2 2 | 31 | | 0.969002 |
+-----------------------------------------------------------------------------+
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.016424 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.016424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015457
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6693867901 18.2149411318
2 0.7687247883 20.9180655657
3 1.3251477355 36.0591041666
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.695769131324752
@@ 6 2 -103.596431133191444
@@ 6 3 -103.040008185938220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4580 %
Double Excitation Contribution : 2.5420 %
||T1||/||T2|| : 6.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964745 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.032464 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.037157 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032061 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | 814 | 0.033762 |
| 6 1 1 1 | 1 1 2 3 | 4 11 | 816 | 0.033012 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.040764 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.059115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0347 %
Double Excitation Contribution : 1.9653 %
||T1||/||T2|| : 7.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.033934 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.034146 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.033334 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.034082 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.030667 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.036071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7320 %
Double Excitation Contribution : 3.2680 %
||T1||/||T2|| : 5.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.973450 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.079731 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049855 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.044071 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.080056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036155
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192639511 16.8510292999
2 0.7590280129 20.6542028838
3 1.3094781067 35.6327118773
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.745891970403704
@@ 6 2 -103.606127908623179
@@ 6 3 -103.055677814723467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.1678 % / 0.4654 %
||T1||/||T2|| : 12.5269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.205314 |
| 6 1 | 1 3 | 7 | | 0.961419 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.017452 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018498 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4371 %
Double Excitation Contribution (+/-): 0.1389 % / 0.4239 %
||T1||/||T2|| : 13.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.974168 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.016713 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.016466 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.016605 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.016871 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.3017 % / 0.7177 %
||T1||/||T2|| : 9.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.977055 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032524 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.039513 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.025763 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.021865 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030197 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.020690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020193
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6693867905 18.2149411413
2 0.7687247884 20.9180655681
3 1.3251477350 36.0591041513
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.695769130976544
@@ 7 2 -103.596431133100168
@@ 7 3 -103.040008186499605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4580 %
Double Excitation Contribution : 2.5420 %
||T1||/||T2|| : 6.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964745 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.032061 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.037157 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.032464 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041835 |
| 7 1 1 1 | 2 1 1 3 | 2 11 | 994 | 0.033012 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | 996 | 0.033762 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.040764 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.059115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0347 %
Double Excitation Contribution : 1.9653 %
||T1||/||T2|| : 7.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.977656 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.034082 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.034146 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.033334 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.033934 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056394 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.030667 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.036071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7320 %
Double Excitation Contribution : 3.2680 %
||T1||/||T2|| : 5.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.973450 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.079731 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.044071 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049855 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.080056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036155
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192639513 16.8510293062
2 0.7590280131 20.6542028893
3 1.3094781063 35.6327118653
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.745891970174455
@@ 7 2 -103.606127908421456
@@ 7 3 -103.055677815165481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3668 %
Double Excitation Contribution (+/-): 0.1678 % / 0.4654 %
||T1||/||T2|| : 12.5269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.205314 |
| 7 1 | 1 3 | 7 | | 0.961419 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016058 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.017452 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018498 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4371 %
Double Excitation Contribution (+/-): 0.1389 % / 0.4239 %
||T1||/||T2|| : 13.2915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.974168 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.016871 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.016466 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.016605 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.016713 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.017587 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9806 %
Double Excitation Contribution (+/-): 0.3017 % / 0.7177 %
||T1||/||T2|| : 9.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.977055 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032524 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.039513 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.020690 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.021865 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.025763 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020193
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1660576433 31.7300425438
2 1.1663321335 31.7375118013
3 1.7299793806 47.0751336019
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.199098278137498
@@ 8 2 -103.198823787967157
@@ 8 3 -102.635176540834237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6215 %
Double Excitation Contribution : 2.3785 %
||T1||/||T2|| : 6.4065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.691581 |
| 7 2 | 1 1 | 4 | | 0.691568 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.040921 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.031800 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032538 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032539 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040921 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9040 %
Double Excitation Contribution : 2.0960 %
||T1||/||T2|| : 6.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690958 |
| 7 2 | 1 1 | 4 | | -0.690882 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.040528 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.031414 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032291 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032295 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.040533 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.031416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197893
Printed all double excitations greater than 0.028955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0415 %
Double Excitation Contribution : 1.9585 %
||T1||/||T2|| : 7.0753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.988513 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.030483 |
| 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.032370 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.030483 |
| 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.032370 |
| 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.038800 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.031762 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.033101 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.031763 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.033100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.027989
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1386591063 30.9844904253
2 1.1659287147 31.7265342178
3 1.6980729638 46.2069158347
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.226496815187915
@@ 8 2 -103.199227206749427
@@ 8 3 -102.667082957667347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3448 %
Double Excitation Contribution (+/-): 0.1977 % / 0.4575 %
||T1||/||T2|| : 12.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690627 |
| 7 2 | 1 1 | 4 | | 0.690627 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.019623 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.019623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.016189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2371 % / 0.5741 %
||T1||/||T2|| : 11.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.695195 |
| 7 2 | 1 1 | 4 | | 0.695195 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.020367 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.020367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5273 %
Double Excitation Contribution (+/-): 0.1003 % / 0.3724 %
||T1||/||T2|| : 14.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.986123 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.014717 |
| 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015732 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.014717 |
| 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015732 |
| 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013751
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -104.3651559214733311
Iter. 1: Coupled cluster CCSD energy : -104.3773781095801070
Iter. 2: Coupled cluster CCSD energy : -104.3802198969188026
Iter. 3: Coupled cluster CCSD energy : -104.3802589409878721
Iter. 4: Coupled cluster CCSD energy : -104.3802627999032495
Iter. 5: Coupled cluster CCSD energy : -104.3802616190282748
Iter. 6: Coupled cluster CCSD energy : -104.3802620344853267
Iter. 7: Coupled cluster CCSD energy : -104.3802620419600515
CCSD energy converged to within 0.10D-07 is -104.380262041960
Final 2-norm of the CC vector function: 2.56524453D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3651559215
Total CCSD energy: -104.3802620420
+--------------------------------------------+
! 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: 1995
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 0.8318273181 22.6351727482
2 0.9181424470 24.9839268846
3 1.0115469700 27.5255932477
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.548434723896889
@@ 1 2 -103.462119594968584
@@ 1 3 -103.368715071937473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5482 %
Double Excitation Contribution : 3.4518 %
||T1||/||T2|| : 5.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.969710 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072383 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.069875 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.037787 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.037787 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9661 %
Double Excitation Contribution : 4.0339 %
||T1||/||T2|| : 4.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.957401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.090254 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.068256 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063202 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.051242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.195925
Printed all double excitations greater than 0.040169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2246 %
Double Excitation Contribution : 3.7754 %
||T1||/||T2|| : 5.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.970666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052476 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.049175 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.053027 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.053027 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.046144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196188
Printed all double excitations greater than 0.038861
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.7119006143 19.3718011342
2 0.8805837913 23.9619038747
3 0.9567520882 26.0345486667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.668361427690286
@@ 1 2 -103.499678250638638
@@ 1 3 -103.423509953722117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5372 %
Double Excitation Contribution (+/-): 0.1302 % / 0.3327 %
||T1||/||T2|| : 14.6648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.540054 |
| 5 5 | 1 2 | 26 | | 0.818219 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.023063 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.014718 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.015182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6324 %
Double Excitation Contribution (+/-): 0.3045 % / 1.0631 %
||T1||/||T2|| : 8.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.809380 |
| 5 5 | 1 2 | 26 | | 0.552540 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.051643 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.024810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7724 %
Double Excitation Contribution (+/-): 0.3405 % / 0.8871 %
||T1||/||T2|| : 8.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.203175 |
| 1 1 | 2 3 | 12 | | 0.966964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.038081 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.023011 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024151 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024451 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024151 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022160
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.7178780159 19.5344545071
2 0.7604950915 20.6941241250
3 1.3814833756 37.5920749132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.662384026040016
@@ 2 2 -103.619766950443761
@@ 2 3 -102.998778666356685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7406 %
Double Excitation Contribution : 3.2594 %
||T1||/||T2|| : 5.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.977359 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.040435 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.039090 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057650 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042258 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.039395 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039335 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2111 %
Double Excitation Contribution : 3.7889 %
||T1||/||T2|| : 5.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.071912 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070159 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.042355 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0136 %
Double Excitation Contribution : 6.9864 %
||T1||/||T2|| : 3.6488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.915013 |
| 6 5 | 2 2 | 17 | | -0.251538 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.089842 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074488 |
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.062467 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.081204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.6175532011 16.8044774242
2 0.7415055144 20.1773914464
3 1.3596776409 36.9987106882
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.762708840897716
@@ 2 2 -103.638756527548864
@@ 2 3 -103.020584401059850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.1080 % / 0.5294 %
||T1||/||T2|| : 12.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.233188 |
| 6 5 | 1 2 | 16 | | 0.959170 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.017325 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017121 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017573 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018424 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.2311 % / 0.8289 %
||T1||/||T2|| : 9.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.964424 |
| 6 5 | 1 2 | 16 | | 0.224168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.033323 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3340 %
Double Excitation Contribution (+/-): 0.3097 % / 1.3563 %
||T1||/||T2|| : 7.6826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.723028 |
| 1 2 | 2 1 | 8 | | 0.266459 |
| 6 5 | 2 2 | 17 | | 0.600282 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028462 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032704 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.029465 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.063682 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.029585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.7178780160 19.5344545094
2 0.7604950917 20.6941241299
3 1.3814833757 37.5920749158
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.662384025955902
@@ 3 2 -103.619766950266438
@@ 3 3 -102.998778666261984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7406 %
Double Excitation Contribution : 3.2594 %
||T1||/||T2|| : 5.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.977359 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.043651 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.042426 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.040435 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.039090 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.039395 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039335 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057650 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042258 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2111 %
Double Excitation Contribution : 3.7889 %
||T1||/||T2|| : 5.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.057160 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.042403 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.071912 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070159 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.042355 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0136 %
Double Excitation Contribution : 6.9864 %
||T1||/||T2|| : 3.6488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.915013 |
| 7 5 | 2 2 | 17 | | -0.251538 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.089842 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074488 |
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.124728 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.062467 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.081204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.6175532011 16.8044774248
2 0.7415055146 20.1773914518
3 1.3596776410 36.9987106902
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.762708840875845
@@ 3 2 -103.638756527350395
@@ 3 3 -103.020584400989264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.1080 % / 0.5294 %
||T1||/||T2|| : 12.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.233188 |
| 7 5 | 1 2 | 16 | | 0.959170 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017889 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.017325 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017573 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018424 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017121 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9401 %
Double Excitation Contribution (+/-): 0.2311 % / 0.8289 %
||T1||/||T2|| : 9.6616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.964424 |
| 7 5 | 1 2 | 16 | | 0.224168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.028380 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.021916 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.033323 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.024627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3340 %
Double Excitation Contribution (+/-): 0.3097 % / 1.3563 %
||T1||/||T2|| : 7.6826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.723028 |
| 1 3 | 2 1 | 9 | | 0.266459 |
| 7 5 | 2 2 | 17 | | 0.600282 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028462 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032704 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.029465 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.063682 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.029585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.2502462816 34.0209319256
2 1.2567894159 34.1989796675
3 1.3700826258 37.2818447309
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.130015760365225
@@ 4 2 -103.123472626045427
@@ 4 3 -103.010179416130171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4164 %
Double Excitation Contribution : 3.5836 %
||T1||/||T2|| : 5.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694284 |
| 3 2 | 1 1 | 4 | | 0.694284 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043161 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045476 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.045476 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196384
Printed all double excitations greater than 0.037861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2576 %
Double Excitation Contribution : 3.7424 %
||T1||/||T2|| : 5.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.693746 |
| 3 2 | 1 1 | 4 | | 0.693746 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043517 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.045730 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.045730 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043517 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.038921 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.038921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196222
Printed all double excitations greater than 0.038691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7013 %
Double Excitation Contribution : 99.2987 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.072761 |
| 8 5 | 1 2 | 9 | | 0.038790 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.725458 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.016748
Printed all double excitations greater than 0.199297
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.2340713536 33.5807897441
2 1.2587448982 34.2521910467
3 1.3397935034 36.4576357824
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.146190688403749
@@ 4 2 -103.121517143778647
@@ 4 3 -103.040468538583553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9175 %
Double Excitation Contribution (+/-): 0.2387 % / 0.8439 %
||T1||/||T2|| : 9.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703117 |
| 3 2 | 1 1 | 4 | | 0.703117 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022300 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023518 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.023518 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7964 %
Double Excitation Contribution (+/-): 0.2465 % / 0.9572 %
||T1||/||T2|| : 9.0599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.702834 |
| 3 2 | 1 1 | 4 | | 0.702834 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022263 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.023368 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.023368 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.022263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0637 %
Double Excitation Contribution (+/-): 4.5369 % / 95.3994 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017815 |
| 3 2 | 1 1 | 4 | | 0.017815 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.681318 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.548673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8751
Printed all single excitations greater than 0.005050
Printed all double excitations greater than 0.199936
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7885517603 21.4575849177
2 0.9073484778 24.6902080428
3 1.0102267726 27.4896688475
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.591710281707421
@@ 5 2 -103.472913564121527
@@ 5 3 -103.370035269391778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3613 %
Double Excitation Contribution : 4.6387 %
||T1||/||T2|| : 4.5341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.303774 |
| 5 1 | 1 3 | 13 | | 0.922751 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.110240 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107941 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.049898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9540 %
Double Excitation Contribution : 4.0460 %
||T1||/||T2|| : 4.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.929602 |
| 5 1 | 1 3 | 13 | | 0.292886 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.040684 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.041043 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.040684 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.041043 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.095804 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.049225 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.052009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8119 %
Double Excitation Contribution : 4.1881 %
||T1||/||T2|| : 4.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.948171 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.082036 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.073014 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.073014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.195767
Printed all double excitations greater than 0.040930
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7145136126 19.4429044346
2 0.8840502109 24.0562299508
3 0.9659134450 26.2838418645
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.665748429399798
@@ 5 2 -103.496211831021199
@@ 5 3 -103.414348596995765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4101 %
Double Excitation Contribution (+/-): 0.1119 % / 0.4780 %
||T1||/||T2|| : 12.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.532643 |
| 5 1 | 1 3 | 13 | | 0.821320 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025912 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015808 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.019932 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.016959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.2744 % / 1.0668 %
||T1||/||T2|| : 8.5765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.817754 |
| 5 1 | 1 3 | 13 | | 0.541350 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.035534 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.024046 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.024119 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.032870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0599 %
Double Excitation Contribution (+/-): 0.1386 % / 0.8015 %
||T1||/||T2|| : 10.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.207028 |
| 1 5 | 2 2 | 31 | | 0.968065 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.019888 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.024345 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.024345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6648868503 18.0924915399
2 0.7637970258 20.7839743268
3 1.3166203038 35.8270609466
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.715375191652058
@@ 6 2 -103.616465016184677
@@ 6 3 -103.063641738113617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3863 %
Double Excitation Contribution : 3.6137 %
||T1||/||T2|| : 5.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956870 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.045222 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053347 |
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.039506 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.077551 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.040305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9160 %
Double Excitation Contribution : 3.0840 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.968949 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.037944 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.038553 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.038001 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037785 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.044873 |
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.037449 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.046682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7716 %
Double Excitation Contribution : 5.2284 %
||T1||/||T2|| : 4.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.958061 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.067594 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.087837 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.097921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045731
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6162586228 16.7692501587
2 0.7548110110 20.5394524264
3 1.3027953209 35.4508640249
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.764003419124208
@@ 6 2 -103.625451030954935
@@ 6 3 -103.077466721023498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1692 %
Double Excitation Contribution (+/-): 0.1648 % / 0.6660 %
||T1||/||T2|| : 10.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.208305 |
| 6 1 | 1 3 | 7 | | 0.959828 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.018383 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.023633 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.030702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1815 %
Double Excitation Contribution (+/-): 0.1371 % / 0.6814 %
||T1||/||T2|| : 11.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.972421 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018925 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019446 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019396 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019044 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 |
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.019278 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.018385 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.028828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5299 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1832 %
||T1||/||T2|| : 8.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.972272 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.043457 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.031735 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.045867 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.036153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024249
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6648868504 18.0924915422
2 0.7637970259 20.7839743291
3 1.3166203040 35.8270609499
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.715375191565542
@@ 7 2 -103.616465016099170
@@ 7 3 -103.063641737993208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3863 %
Double Excitation Contribution : 3.6137 %
||T1||/||T2|| : 5.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956870 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.045222 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053111 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053347 |
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.039506 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.077551 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.040305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9160 %
Double Excitation Contribution : 3.0840 %
||T1||/||T2|| : 5.6058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.968949 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037785 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.038553 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.038001 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.037944 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064329 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.044873 |
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.037449 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.046682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7716 %
Double Excitation Contribution : 5.2284 %
||T1||/||T2|| : 4.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.958061 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.057105 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.067594 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.087837 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.097921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045731
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6162586229 16.7692501597
2 0.7548110111 20.5394524287
3 1.3027953210 35.4508640278
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.764003419087175
@@ 7 2 -103.625451030867595
@@ 7 3 -103.077466720917130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1692 %
Double Excitation Contribution (+/-): 0.1648 % / 0.6660 %
||T1||/||T2|| : 10.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.208305 |
| 7 1 | 1 3 | 7 | | 0.959828 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020010 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.018383 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.023633 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.030702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1815 %
Double Excitation Contribution (+/-): 0.1371 % / 0.6814 %
||T1||/||T2|| : 11.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.972421 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019044 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019446 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019396 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018925 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021699 |
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.019278 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.018385 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.028828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5299 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1832 %
||T1||/||T2|| : 8.1868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.972272 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.043457 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.031735 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.045867 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.036153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024249
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1585053271 31.5245335659
2 1.1623152481 31.6282067880
3 1.4284198376 38.8692810138
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.221756714826768
@@ 8 2 -103.217946793900737
@@ 8 3 -102.951842204368987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0160 %
Double Excitation Contribution : 3.9840 %
||T1||/||T2|| : 4.9092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.685712 |
| 7 2 | 1 1 | 4 | | 0.685712 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041268 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.062462 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041268 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.062462 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.045714 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2091 %
Double Excitation Contribution : 2.7909 %
||T1||/||T2|| : 5.9018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688486 |
| 7 2 | 1 1 | 4 | | -0.688486 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.045374 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038551 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.045374 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197189
Printed all double excitations greater than 0.033412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0151 %
Double Excitation Contribution : 99.9849 %
||T1||/||T2|| : 0.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.008403 |
| 7 2 | 1 1 | 4 | | -0.008403 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.411463 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.512612 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.411463 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.512612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.002458
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1353106008 30.8933729557
2 1.1573198493 31.4922750730
3 1.3577401301 36.9459883367
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.244951441170798
@@ 8 2 -103.222942192666153
@@ 8 3 -103.022521911887935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1836 %
Double Excitation Contribution (+/-): 0.1914 % / 0.6250 %
||T1||/||T2|| : 11.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690071 |
| 7 2 | 1 1 | 4 | | 0.690071 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.022508 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019072 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.022508 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.018071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6933 %
Double Excitation Contribution (+/-): 0.2630 % / 1.0437 %
||T1||/||T2|| : 8.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693155 |
| 7 2 | 1 1 | 4 | | 0.693155 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034740 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034740 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.023036 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.023036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4834 %
Double Excitation Contribution (+/-): 0.5095 % / 97.0072 %
||T1||/||T2|| : 0.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.138524 |
| 8 1 | 1 3 | 3 | | -0.073393 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.640692 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.640692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.031517
Printed all double excitations greater than 0.197501
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -104.3802620419600515
Iter. 1: Coupled cluster CC3 energy : -104.3835033604014626
Iter. 2: Coupled cluster CC3 energy : -104.3836299802221390
Iter. 3: Coupled cluster CC3 energy : -104.3836890840684219
Iter. 4: Coupled cluster CC3 energy : -104.3836906625223122
Iter. 5: Coupled cluster CC3 energy : -104.3836901326904183
Iter. 6: Coupled cluster CC3 energy : -104.3836901293147861
CC3 energy converged to within 0.10D-07 is -104.383690129315
Final 2-norm of the CC vector function: 2.91821835D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3802620420
Total CC3 energy: -104.3836901293
+--------------------------------------------+
! 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: 1995
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= 1.011547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8328139993 22.6620217101
2 0.9183745549 24.9902428628
3 1.0119207710 27.5357648898
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.550876130025244
@@ 1 2 -103.465315574387830
@@ 1 3 -103.371769358311923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0836 %
Double Excitation Contribution : 3.9164 %
||T1||/||T2|| : 4.9531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.967154 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2861 %
Double Excitation Contribution : 4.7139 %
||T1||/||T2|| : 4.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.953981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4894 %
Double Excitation Contribution : 4.5106 %
||T1||/||T2|| : 4.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.967410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042477
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= 1.011921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832814 22.662032
2 0.918375 24.990251
3 1.011921 27.535773
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.371769048812709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0836 %
Double Excitation Contribution : 3.9164 %
||T1||/||T2|| : 4.9531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.967154 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077806 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076913 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040255 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039823 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040255 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039823 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2861 %
Double Excitation Contribution : 4.7139 %
||T1||/||T2|| : 4.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.953981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098400 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074933 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066752 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043683 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043683 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4894 %
Double Excitation Contribution : 4.5106 %
||T1||/||T2|| : 4.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.967410 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.057938 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.054363 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.062338 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.062338 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042477
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= 0.918375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832773 22.660911
2 0.918369 24.990104
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.465320669097039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0960 %
Double Excitation Contribution : 3.9040 %
||T1||/||T2|| : 4.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.967203 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077658 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076707 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040134 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039777 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040134 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039777 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3044 %
Double Excitation Contribution : 4.6956 %
||T1||/||T2|| : 4.5052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.954067 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.098162 |
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.074699 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.066658 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.043585 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.043585 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.055082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195248
Printed all double excitations greater than 0.043339
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832739 22.659985
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.550950964408472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1069 %
Double Excitation Contribution : 3.8931 %
||T1||/||T2|| : 4.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.967261 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.077515 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.076522 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.040034 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039741 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.040034 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039741 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.045023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039462
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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= 0.956752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7137994458 19.4234709679
2 0.8815491285 23.9881720364
3 0.9579547293 26.0672741957
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.669890683536948
@@ 1 2 -103.502141000785826
@@ 1 3 -103.425735399977924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4865 %
Double Excitation Contribution (+/-): 0.1505 % / 0.3629 %
||T1||/||T2|| : 13.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.539400 |
| 5 5 | 1 2 | 26 | | 0.818121 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3625 %
Double Excitation Contribution (+/-): 0.3596 % / 1.2779 %
||T1||/||T2|| : 7.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.805624 |
| 5 5 | 1 2 | 26 | | 0.554912 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5261 %
Double Excitation Contribution (+/-): 0.4217 % / 1.0522 %
||T1||/||T2|| : 8.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.210460 |
| 1 1 | 2 3 | 12 | | 0.964336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024281
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= 0.957955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713800 19.423498
2 0.881551 23.988226
3 0.957957 26.067324
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.425733572623201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4865 %
Double Excitation Contribution (+/-): 0.1505 % / 0.3629 %
||T1||/||T2|| : 13.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.539400 |
| 5 5 | 1 2 | 26 | | 0.818121 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025459 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015042 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3625 %
Double Excitation Contribution (+/-): 0.3596 % / 1.2779 %
||T1||/||T2|| : 7.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.805623 |
| 5 5 | 1 2 | 26 | | 0.554914 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057849 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5261 %
Double Excitation Contribution (+/-): 0.4217 % / 1.0522 %
||T1||/||T2|| : 8.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.210461 |
| 1 1 | 2 3 | 12 | | 0.964336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.042186 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.025542 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.028540 |
| 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028462 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.028540 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024281
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= 0.881551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713760 19.422398
2 0.881548 23.988129
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.502142594646159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4875 %
Double Excitation Contribution (+/-): 0.1501 % / 0.3624 %
||T1||/||T2|| : 13.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.539419 |
| 5 5 | 1 2 | 26 | | 0.818119 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025416 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015037 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3681 %
Double Excitation Contribution (+/-): 0.3585 % / 1.2734 %
||T1||/||T2|| : 7.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.805681 |
| 5 5 | 1 2 | 26 | | 0.554875 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.057705 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.028233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025549
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713683 19.420296
Converged root to diff. 0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.670007343105738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4897 %
Double Excitation Contribution (+/-): 0.1491 % / 0.3612 %
||T1||/||T2|| : 13.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.539407 |
| 5 5 | 1 2 | 26 | | 0.818151 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.025304 |
| 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015025 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.381483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7192949500 19.5730112441
2 0.7622213923 20.7410991584
3 1.3767395881 37.4629898880
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.664395179339877
@@ 2 2 -103.621468737034363
@@ 2 3 -103.006950541246482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution : 3.7123 %
||T1||/||T2|| : 5.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5640 %
Double Excitation Contribution : 4.4360 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.972380 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046748 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6169 %
Double Excitation Contribution : 21.3831 %
||T1||/||T2|| : 1.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.786594 |
| 6 5 | 2 2 | 17 | | -0.375282 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.177332
Printed all double excitations greater than 0.092484
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= 1.376740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719292 19.572927
2 0.762217 20.740969
3 1.376756 37.463439
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.006934035737231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution : 3.7123 %
||T1||/||T2|| : 5.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044922 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042911 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.064105 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044270 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.044374 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041418 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5640 %
Double Excitation Contribution : 4.4360 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.972382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.079014 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.077859 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.046749 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6169 %
Double Excitation Contribution : 21.3831 %
||T1||/||T2|| : 1.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.786594 |
| 6 5 | 2 2 | 17 | | -0.375282 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.132192 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.177332
Printed all double excitations greater than 0.092484
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= 0.762217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719068 19.566835
2 0.761905 20.732487
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= 0.761905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719068 19.566832
2 0.761905 20.732482
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 -103.621785426283523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3598 %
Double Excitation Contribution : 3.6402 %
||T1||/||T2|| : 5.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975685 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044053 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042349 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063098 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044053 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043580 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041186 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6800 %
Double Excitation Contribution : 4.3200 %
||T1||/||T2|| : 4.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.077584 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076540 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | 140 | 0.045938 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041569
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719057 19.566531
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.664633319340325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3637 %
Double Excitation Contribution : 3.6363 %
||T1||/||T2|| : 5.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975705 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | -0.044010 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.042318 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.063048 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044041 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.043542 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.041172 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038138
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.359678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6195498459 16.8588088945
2 0.7432730630 20.2254888905
3 1.3561875640 36.9037408641
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.764140283395946
@@ 2 2 -103.640417066303200
@@ 2 3 -103.027502565341209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
||T1||/||T2|| : 11.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.230958 |
| 6 5 | 1 2 | 16 | | 0.958995 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.964462 |
| 6 5 | 1 2 | 16 | | 0.219756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8375 %
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
||T1||/||T2|| : 5.5336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.661756 |
| 1 2 | 2 1 | 8 | | 0.254665 |
| 6 5 | 2 2 | 17 | | 0.659270 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035567
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= 1.356188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619546 16.858704
2 0.743267 20.225314
3 1.356186 36.903698
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.027504153981326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
||T1||/||T2|| : 11.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.230957 |
| 6 5 | 1 2 | 16 | | 0.958996 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.019122 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017841 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019577 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019304 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.964461 |
| 6 5 | 1 2 | 16 | | 0.219758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.037044 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.023058 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8375 %
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
||T1||/||T2|| : 5.5336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.661756 |
| 1 2 | 2 1 | 8 | | 0.254665 |
| 6 5 | 2 2 | 17 | | 0.659272 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 2 2 1 2 | 8 27 | (+) 476 | -0.056327 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.101102 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.043179 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035567
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= 0.743267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619259 16.850882
2 0.743016 20.218502
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= 0.743016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619258 16.850877
2 0.743016 20.218493
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 -103.640674143724837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1193 % / 0.5822 %
||T1||/||T2|| : 11.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.231349 |
| 6 5 | 1 2 | 16 | | 0.959019 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018768 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017760 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019275 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019209 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7834 %
Double Excitation Contribution (+/-): 0.2682 % / 0.9484 %
||T1||/||T2|| : 9.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.964434 |
| 6 5 | 1 2 | 16 | | 0.220602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 |
| 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.036294 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.022606 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619214 16.849667
Converged root to diff. 0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.764476229169688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.1189 % / 0.5807 %
||T1||/||T2|| : 11.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.231336 |
| 6 5 | 1 2 | 16 | | 0.959040 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.018724 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017745 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.019233 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019194 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016728
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.381483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7192949500 19.5730112436
2 0.7622213923 20.7410991579
3 1.3767395881 37.4629898885
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.664395179356973
@@ 3 2 -103.621468737051998
@@ 3 3 -103.006950541229372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution : 3.7123 %
||T1||/||T2|| : 5.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048942 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5640 %
Double Excitation Contribution : 4.4360 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.972380 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046748 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6169 %
Double Excitation Contribution : 21.3831 %
||T1||/||T2|| : 1.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.786594 |
| 7 5 | 2 2 | 17 | | -0.375282 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.177332
Printed all double excitations greater than 0.092484
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= 1.376740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719292 19.572927
2 0.762217 20.740969
3 1.376756 37.463439
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.006934035719937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2877 %
Double Excitation Contribution : 3.7123 %
||T1||/||T2|| : 5.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975272 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.048941 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043858 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044922 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042911 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.044374 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041418 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.064105 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044270 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196253
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5640 %
Double Excitation Contribution : 4.4360 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.972382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.064070 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043778 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.079014 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.077859 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.046749 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6169 %
Double Excitation Contribution : 21.3831 %
||T1||/||T2|| : 1.9174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.786594 |
| 7 5 | 2 2 | 17 | | -0.375282 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.335532 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.132192 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.143196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.177332
Printed all double excitations greater than 0.092484
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= 0.762217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719068 19.566835
2 0.761905 20.732487
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= 0.761905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719068 19.566832
2 0.761905 20.732482
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 -103.621785426273831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3598 %
Double Excitation Contribution : 3.6402 %
||T1||/||T2|| : 5.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975685 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047968 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043712 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044053 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042349 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043580 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041186 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063098 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044053 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6800 %
Double Excitation Contribution : 4.3200 %
||T1||/||T2|| : 4.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.062638 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.043589 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.077584 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076540 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | 142 | 0.045938 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041569
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719057 19.566531
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.664633319342258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3637 %
Double Excitation Contribution : 3.6363 %
||T1||/||T2|| : 5.1479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975705 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | 0.047920 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.043700 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | -0.044010 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.042318 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.043542 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.041172 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.063048 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044041 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038138
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.359678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6195498459 16.8588088945
2 0.7432730630 20.2254888899
3 1.3561875640 36.9037408641
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.764140283398419
@@ 3 2 -103.640417066324588
@@ 3 3 -103.027502565340157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
||T1||/||T2|| : 11.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.230958 |
| 7 5 | 1 2 | 16 | | 0.958995 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.964462 |
| 7 5 | 1 2 | 16 | | 0.219756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8375 %
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
||T1||/||T2|| : 5.5336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.661756 |
| 1 3 | 2 1 | 9 | | 0.254665 |
| 7 5 | 2 2 | 17 | | 0.659270 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035567
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= 1.356188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619546 16.858704
2 0.743267 20.225314
3 1.356186 36.903698
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.027504153980331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1217 % / 0.5923 %
||T1||/||T2|| : 11.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.230957 |
| 7 5 | 1 2 | 16 | | 0.958996 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019718 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.019122 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019577 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019304 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017841 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7499 %
Double Excitation Contribution (+/-): 0.2762 % / 0.9739 %
||T1||/||T2|| : 8.8878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.964461 |
| 7 5 | 1 2 | 16 | | 0.219758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031984 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022780 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.037044 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.023058 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8375 %
Double Excitation Contribution (+/-): 0.6039 % / 2.5586 %
||T1||/||T2|| : 5.5336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.661756 |
| 1 3 | 2 1 | 9 | | 0.254665 |
| 7 5 | 2 2 | 17 | | 0.659272 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 476 | -0.056327 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.101102 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.043179 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035567
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= 0.743267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619259 16.850882
2 0.743016 20.218502
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= 0.743016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619258 16.850877
2 0.743016 20.218493
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 -103.640674143716225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.1193 % / 0.5822 %
||T1||/||T2|| : 11.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.231349 |
| 7 5 | 1 2 | 16 | | 0.959019 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019371 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018768 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019275 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019209 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017760 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7834 %
Double Excitation Contribution (+/-): 0.2682 % / 0.9484 %
||T1||/||T2|| : 9.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.964434 |
| 7 5 | 1 2 | 16 | | 0.220602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.031249 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.022664 |
| 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.036294 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.022606 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619214 16.849667
Converged root to diff. 0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.764476229168977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3004 %
Double Excitation Contribution (+/-): 0.1189 % / 0.5807 %
||T1||/||T2|| : 11.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.231336 |
| 7 5 | 1 2 | 16 | | 0.959040 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.019326 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.018724 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.019233 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019194 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017745 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016728
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 1.370083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2507365004 34.0342714576
2 1.2573741796 34.2148918970
3 1.2929444313 35.1828076836
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.132953628923133
@@ 4 2 -103.126315949704932
@@ 4 3 -103.090745697965247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6154 %
Double Excitation Contribution : 4.3846 %
||T1||/||T2|| : 4.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.691396 |
| 3 2 | 1 1 | 4 | | 0.691396 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048438 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051565 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051565 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048438 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.046212 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.046212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3800 %
Double Excitation Contribution : 4.6200 %
||T1||/||T2|| : 4.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.690576 |
| 3 2 | 1 1 | 4 | | 0.690576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048667 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051681 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051681 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048667 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.053243 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.053243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5297 %
Double Excitation Contribution : 99.4703 %
||T1||/||T2|| : 0.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017677 |
| 3 2 | 1 1 | 4 | | -0.017677 |
| 4 1 | 1 3 | 3 | | -0.058926 |
| 8 5 | 1 2 | 9 | | 0.034527 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.708440 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.617394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.014557
Printed all double excitations greater than 0.199470
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= 1.292944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250721 34.033845
2 1.257360 34.214508
3 1.294655 35.229342
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= 1.294655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250722 34.033875
2 1.257361 34.214537
3 1.294617 35.228328
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.089072851778027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6378 %
Double Excitation Contribution : 4.3622 %
||T1||/||T2|| : 4.6823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.691477 |
| 3 2 | 1 1 | 4 | | 0.691477 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048291 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051406 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051406 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048291 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045879 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195589
Printed all double excitations greater than 0.041772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4045 %
Double Excitation Contribution : 4.5955 %
||T1||/||T2|| : 4.5564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.690665 |
| 3 2 | 1 1 | 4 | | 0.690665 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048523 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051523 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051523 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048523 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052821 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5306 %
Double Excitation Contribution : 99.4694 %
||T1||/||T2|| : 0.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.017276 |
| 3 2 | 1 1 | 4 | | -0.017276 |
| 4 1 | 1 3 | 3 | | -0.059175 |
| 8 5 | 1 2 | 9 | | 0.034634 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.709040 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.616285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.014569
Printed all double excitations greater than 0.199469
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= 1.257361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250714 34.033661
2 1.257354 34.214330
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.126336608099308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6468 %
Double Excitation Contribution : 4.3532 %
||T1||/||T2|| : 4.6874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.691509 |
| 3 2 | 1 1 | 4 | | 0.691509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048222 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051330 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051330 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048222 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045746 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4152 %
Double Excitation Contribution : 4.5848 %
||T1||/||T2|| : 4.5619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.690704 |
| 3 2 | 1 1 | 4 | | 0.690704 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048456 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051447 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.051447 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.048456 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.052633 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.052633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195361
Printed all double excitations greater than 0.042824
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.250714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250712 34.033608
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.132978028748767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6479 %
Double Excitation Contribution : 4.3521 %
||T1||/||T2|| : 4.6880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.691513 |
| 3 2 | 1 1 | 4 | | 0.691513 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.048219 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.051323 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.051323 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.048219 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.045733 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041723
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 1.339794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2349229993 33.6039642035
2 1.2590560862 34.2606589037
3 1.2635681605 34.3834386904
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.148767130020843
@@ 4 2 -103.124634043107534
@@ 4 3 -103.120121968829750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6658 %
Double Excitation Contribution (+/-): 0.3014 % / 1.0328 %
||T1||/||T2|| : 8.5996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702218 |
| 3 2 | 1 1 | 4 | | 0.702218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024865 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026472 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026472 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024865 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024249 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2918 %
Double Excitation Contribution (+/-): 0.3031 % / 1.4051 %
||T1||/||T2|| : 7.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701037 |
| 3 2 | 1 1 | 4 | | 0.701037 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.035039 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026432 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026432 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.035808 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.035808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198284
Printed all double excitations greater than 0.026139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0307 %
Double Excitation Contribution (+/-): 3.9270 % / 93.0423 %
||T1||/||T2|| : 0.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.123099 |
| 3 2 | 1 1 | 4 | | 0.123099 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.663663 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.580267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8986
Printed all single excitations greater than 0.034818
Printed all double excitations greater than 0.196946
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= 1.263568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234900 33.603330
2 1.259057 34.260678
3 1.265204 34.427951
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= 1.265204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234902 33.603398
2 1.259059 34.260741
3 1.265170 34.427020
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.118520401046069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6725 %
Double Excitation Contribution (+/-): 0.2998 % / 1.0277 %
||T1||/||T2|| : 8.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702242 |
| 3 2 | 1 1 | 4 | | 0.702242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.3025 % / 1.3195 %
||T1||/||T2|| : 7.7878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701344 |
| 3 2 | 1 1 | 4 | | 0.701344 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8105 %
Double Excitation Contribution (+/-): 3.9751 % / 94.2144 %
||T1||/||T2|| : 0.1358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.095143 |
| 3 2 | 1 1 | 4 | | 0.095143 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.668420 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.582299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8966
Printed all single excitations greater than 0.026911
Printed all double excitations greater than 0.198181
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= 1.259059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234893 33.603145
2 1.259050 34.260492
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.124640194938650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6725 %
Double Excitation Contribution (+/-): 0.2998 % / 1.0277 %
||T1||/||T2|| : 8.6216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702242 |
| 3 2 | 1 1 | 4 | | 0.702242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024798 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026393 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026393 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024798 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024060 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.3025 % / 1.3195 %
||T1||/||T2|| : 7.7878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701344 |
| 3 2 | 1 1 | 4 | | 0.701344 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.028025 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026359 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.026359 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.034111 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.034111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025472
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.234893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234890 33.603063
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.148800265656973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6744 %
Double Excitation Contribution (+/-): 0.2992 % / 1.0263 %
||T1||/||T2|| : 8.6279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702249 |
| 3 2 | 1 1 | 4 | | 0.702249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.024777 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.026367 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.026367 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.024777 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.024035 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.024035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023027
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.010227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7887863255 21.4639677620
2 0.9077228858 24.7003962017
3 1.0105646081 27.4988618202
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.594903803843636
@@ 5 2 -103.475967243512670
@@ 5 3 -103.373125521208493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6762 %
Double Excitation Contribution : 5.3238 %
||T1||/||T2|| : 4.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.305253 |
| 5 1 | 1 3 | 13 | | 0.918704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2772 %
Double Excitation Contribution : 4.7228 %
||T1||/||T2|| : 4.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.926347 |
| 5 1 | 1 3 | 13 | | 0.290219 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution : 4.9077 %
||T1||/||T2|| : 4.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.944265 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044307
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788786 21.463971
2 0.907723 24.700398
3 1.010565 27.498863
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -103.373125484652633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6762 %
Double Excitation Contribution : 5.3238 %
||T1||/||T2|| : 4.2171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.305253 |
| 5 1 | 1 3 | 13 | | 0.918704 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119400 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.118125 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194603
Printed all double excitations greater than 0.046147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2772 %
Double Excitation Contribution : 4.7228 %
||T1||/||T2|| : 4.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.926347 |
| 5 1 | 1 3 | 13 | | 0.290220 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045504 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045504 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103640 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053941 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution : 4.9077 %
||T1||/||T2|| : 4.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.944265 |
+-----------------------------------------------------------------------------+
| 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.089107 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.082447 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.082447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044307
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.907723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788786 21.463951
2 0.907739 24.700822
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -103.475951603456750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6978 %
Double Excitation Contribution : 5.3022 %
||T1||/||T2|| : 4.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.305273 |
| 5 1 | 1 3 | 13 | | 0.918814 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.119105 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117793 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2963 %
Double Excitation Contribution : 4.7037 %
||T1||/||T2|| : 4.5011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.926419 |
| 5 1 | 1 3 | 13 | | 0.290319 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.045373 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.045373 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.103403 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.053809 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | -0.054554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043376
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788785 21.463919
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -103.594905591537085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7213 %
Double Excitation Contribution : 5.2787 %
||T1||/||T2|| : 4.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.305210 |
| 5 1 | 1 3 | 13 | | 0.918960 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.118783 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.117429 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045951
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.965913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7162383971 19.4898382101
2 0.8849558907 24.0808747519
3 0.9671345298 26.3170692735
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.667451732189875
@@ 5 2 -103.498734238569426
@@ 5 3 -103.416555599499574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1297 % / 0.5525 %
||T1||/||T2|| : 12.0660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.533932 |
| 5 1 | 1 3 | 13 | | 0.819608 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029177 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4004 %
Double Excitation Contribution (+/-): 0.3253 % / 1.2742 %
||T1||/||T2|| : 7.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.817744 |
| 5 1 | 1 3 | 13 | | 0.537740 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9276 %
||T1||/||T2|| : 9.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.210402 |
| 1 5 | 2 2 | 31 | | 0.966592 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 |
| 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 |
| 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020808
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.967135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716240 19.489877
2 0.884958 24.080927
3 0.967136 26.317096
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -103.416554603627517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3178 %
Double Excitation Contribution (+/-): 0.1297 % / 0.5525 %
||T1||/||T2|| : 12.0660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.533936 |
| 5 1 | 1 3 | 13 | | 0.819605 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029176 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017242 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.017037 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.017037 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022742 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4004 %
Double Excitation Contribution (+/-): 0.3253 % / 1.2742 %
||T1||/||T2|| : 7.8433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.817741 |
| 5 1 | 1 3 | 13 | | 0.537744 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039863 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028359 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026562 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.1547 % / 0.9277 %
||T1||/||T2|| : 9.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.210401 |
| 1 5 | 2 2 | 31 | | 0.966592 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.021741 |
| 6 6 1 5 | 3 2 3 2 | 9 17 | (-) 1383 | 0.021509 |
| 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.028027 |
| 7 7 1 5 | 3 2 3 2 | 9 17 | (-) 1743 | 0.021509 |
| 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.028027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020808
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716197 19.488716
2 0.884962 24.081029
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -103.498728560073531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3199 %
Double Excitation Contribution (+/-): 0.1293 % / 0.5508 %
||T1||/||T2|| : 12.0845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.533895 |
| 5 1 | 1 3 | 13 | | 0.819651 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.029096 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017210 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016998 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016998 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022677 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4065 %
Double Excitation Contribution (+/-): 0.3242 % / 1.2693 %
||T1||/||T2|| : 7.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.817755 |
| 5 1 | 1 3 | 13 | | 0.537779 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.039745 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028255 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.026512 |
| 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025247
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716123 19.486701
Converged root to diff. 0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -103.667567034742987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3244 %
Double Excitation Contribution (+/-): 0.1284 % / 0.5471 %
||T1||/||T2|| : 12.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.533795 |
| 5 1 | 1 3 | 13 | | 0.819759 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.028915 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017137 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.016912 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.016912 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.022521 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.017575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016439
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.316620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6667404960 18.1429318045
2 0.7649130329 20.8143424255
3 1.3158332249 35.8056434394
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.716949633332561
@@ 6 2 -103.618777096413083
@@ 6 3 -103.067856904400159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 |
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1419 %
Double Excitation Contribution : 6.8581 %
||T1||/||T2|| : 3.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.946264 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052376
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.315833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666740 18.142909
2 0.764913 20.814335
3 1.315833 35.805636
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.067857167337237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049686 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.061208 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.087697 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.044355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039601 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042578 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.042234 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039572 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.048562 |
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038103 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1419 %
Double Excitation Contribution : 6.8581 %
||T1||/||T2|| : 3.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.946264 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.094296 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.099603 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.109598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052376
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666441 18.134791
2 0.764827 20.811993
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -103.618863418168459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8664 %
Double Excitation Contribution : 4.1336 %
||T1||/||T2|| : 4.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.954225 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.049086 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059739 |
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040892 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085893 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5604 %
Double Excitation Contribution : 3.4396 %
||T1||/||T2|| : 5.2984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039438 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.042027 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.041652 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.039395 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.047940 |
| 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.038052 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037092
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666401 18.133692
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -103.717289190006085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.954303 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.048998 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059544 |
| 5 1 2 1 | 4 1 1 3 | 13 11 | 825 | 0.040866 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.085646 |
| 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.043635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.302795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6183385805 16.8258486859
2 0.7560033404 20.5718973585
3 1.3024818045 35.4423328076
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.765351548811296
@@ 6 2 -103.627686788956652
@@ 6 3 -103.081208324855723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
||T1||/||T2|| : 10.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.210200 |
| 6 1 | 1 3 | 7 | | 0.958558 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0700 %
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
||T1||/||T2|| : 10.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.972552 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9181 %
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
||T1||/||T2|| : 6.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028858
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.302482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618338 16.825833
2 0.756003 20.571889
3 1.302481 35.442316
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.081208931912983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
||T1||/||T2|| : 10.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.210199 |
| 6 1 | 1 3 | 7 | | 0.958559 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020749 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.027070 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0700 %
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
||T1||/||T2|| : 10.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.972552 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019733 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021390 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021509 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019930 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020633 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.020117 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9181 %
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
||T1||/||T2|| : 6.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.071441 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.037249 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.052051 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028858
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618022 16.817245
2 0.755897 20.569011
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618022 16.817241
2 0.755897 20.569009
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -103.627792921823399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.1902 % / 0.7606 %
||T1||/||T2|| : 10.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.209763 |
| 6 1 | 1 3 | 7 | | 0.958789 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020365 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026444 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.1540 % / 0.7597 %
||T1||/||T2|| : 10.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.972538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.019655 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.021128 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.021222 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.019843 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 |
| 6 5 1 5 | 3 4 3 2 | 9 29 | (-) 1181 | 0.020385 |
| 6 5 1 5 | 1 5 2 2 | 4 30 | (-) 1196 | -0.019824 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617962 16.815603
Converged root to diff. 0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -103.765728074963576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0538 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7570 %
||T1||/||T2|| : 10.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.209701 |
| 6 1 | 1 3 | 7 | | 0.958830 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | -0.020284 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.026322 |
| 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.033807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.316620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6667404960 18.1429318045
2 0.7649130329 20.8143424257
3 1.3158332249 35.8056434385
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.716949633333087
@@ 7 2 -103.618777096405054
@@ 7 3 -103.067856904432304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 |
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1419 %
Double Excitation Contribution : 6.8581 %
||T1||/||T2|| : 3.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.946264 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052376
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.315833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666740 18.142909
2 0.764913 20.814335
3 1.315833 35.805636
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.067857167369425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7658 %
Double Excitation Contribution : 4.2342 %
||T1||/||T2|| : 4.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.953705 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049686 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056894 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.061208 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.087697 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.044355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5006 %
Double Excitation Contribution : 3.4994 %
||T1||/||T2|| : 5.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039572 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042578 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.042234 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039601 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070405 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.048562 |
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038103 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1419 %
Double Excitation Contribution : 6.8581 %
||T1||/||T2|| : 3.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.946264 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.074097 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.094296 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.099603 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.109598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052376
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666441 18.134791
2 0.764827 20.811993
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -103.618863418153211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8664 %
Double Excitation Contribution : 4.1336 %
||T1||/||T2|| : 4.8158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.954225 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.049086 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056366 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059739 |
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040892 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085893 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5604 %
Double Excitation Contribution : 3.4396 %
||T1||/||T2|| : 5.2984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.967020 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.039395 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.042027 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.041652 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039438 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069533 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.047940 |
| 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.038052 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037092
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666401 18.133692
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -103.717289189997032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8807 %
Double Excitation Contribution : 4.1193 %
||T1||/||T2|| : 4.8245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.954303 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.048998 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056288 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059544 |
| 5 1 3 1 | 3 1 1 3 | 13 11 | 1005 | 0.040866 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.085646 |
| 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.043635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040592
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.302795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6183385805 16.8258486858
2 0.7560033404 20.5718973588
3 1.3024818044 35.4423328071
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.765351548815389
@@ 7 2 -103.627686788946832
@@ 7 3 -103.081208324876030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
||T1||/||T2|| : 10.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.210200 |
| 7 1 | 1 3 | 7 | | 0.958558 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0700 %
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
||T1||/||T2|| : 10.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.972552 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9181 %
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
||T1||/||T2|| : 6.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028858
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.302482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618338 16.825833
2 0.756003 20.571889
3 1.302481 35.442316
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.081208931933560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0262 %
Double Excitation Contribution (+/-): 0.1953 % / 0.7785 %
||T1||/||T2|| : 10.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.210199 |
| 7 1 | 1 3 | 7 | | 0.958559 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021467 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020749 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.027070 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.034640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0700 %
Double Excitation Contribution (+/-): 0.1570 % / 0.7729 %
||T1||/||T2|| : 10.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.972552 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019930 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021390 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021509 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019733 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023982 |
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020633 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.020117 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9181 %
Double Excitation Contribution (+/-): 0.3581 % / 1.7238 %
||T1||/||T2|| : 6.8581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.962562 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.071441 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.037249 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.052051 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.041101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028858
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.756003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618022 16.817245
2 0.755897 20.569011
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618022 16.817241
2 0.755897 20.569009
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -103.627792921807057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0492 %
Double Excitation Contribution (+/-): 0.1902 % / 0.7606 %
||T1||/||T2|| : 10.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.209763 |
| 7 1 | 1 3 | 7 | | 0.958789 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021271 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020365 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026444 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.1540 % / 0.7597 %
||T1||/||T2|| : 10.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.972538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.019843 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.021128 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.021222 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.019655 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023662 |
| 7 5 1 5 | 3 4 3 2 | 9 29 | (-) 1361 | 0.020385 |
| 7 5 1 5 | 1 5 2 2 | 4 30 | (-) 1376 | -0.019824 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.617962 16.815603
Converged root to diff. 0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -103.765728074962794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0538 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7570 %
||T1||/||T2|| : 10.2317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.209701 |
| 7 1 | 1 3 | 7 | | 0.958830 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021233 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | -0.020284 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.026322 |
| 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.033807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019454
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.428420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1589345288 31.5362127373
2 1.1638365374 31.6696031768
3 1.3520401245 36.7908832951
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.224755600517554
@@ 8 2 -103.219853591912852
@@ 8 3 -103.031650004814153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8874 %
Double Excitation Contribution : 5.1126 %
||T1||/||T2|| : 4.3081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.681541 |
| 7 2 | 1 1 | 4 | | 0.681541 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080884 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080884 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053391 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045617 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053391 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194820
Printed all double excitations greater than 0.045222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6442 %
Double Excitation Contribution : 3.3558 %
||T1||/||T2|| : 5.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686393 |
| 7 2 | 1 1 | 4 | | -0.686393 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053273 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044819 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053273 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196616
Printed all double excitations greater than 0.036638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.013101 |
| 7 2 | 1 1 | 4 | | -0.013101 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424835 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.218065 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491163 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424835 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.218065 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.003777
Printed all double excitations greater than 0.199964
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.352040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158924 31.535935
2 1.163787 31.668259
3 1.353764 36.837805
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.353764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158925 31.535963
2 1.163789 31.668315
3 1.353728 36.836810
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.029962224145180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9195 %
Double Excitation Contribution : 5.0805 %
||T1||/||T2|| : 4.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.681659 |
| 7 2 | 1 1 | 4 | | 0.681659 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080335 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080335 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.053189 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045445 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053189 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6587 %
Double Excitation Contribution : 3.3413 %
||T1||/||T2|| : 5.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686447 |
| 7 2 | 1 1 | 4 | | -0.686447 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.053065 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044645 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.053065 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0345 %
Double Excitation Contribution : 99.9655 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.012887 |
| 7 2 | 1 1 | 4 | | -0.012887 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.424459 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.216823 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491903 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.424459 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.216823 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.003716
Printed all double excitations greater than 0.199965
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158901 31.535312
2 1.163678 31.665295
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158901 31.535310
2 1.163678 31.665292
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.220012040648285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9908 %
Double Excitation Contribution : 5.0092 %
||T1||/||T2|| : 4.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.681921 |
| 7 2 | 1 1 | 4 | | 0.681921 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6915 %
Double Excitation Contribution : 3.3085 %
||T1||/||T2|| : 5.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686563 |
| 7 2 | 1 1 | 4 | | -0.686563 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.052599 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.044251 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052599 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.044251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036379
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.158901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158899 31.535239
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.224791371367999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9908 %
Double Excitation Contribution : 5.0092 %
||T1||/||T2|| : 4.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.681921 |
| 7 2 | 1 1 | 4 | | 0.681921 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079117 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079117 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.052739 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.045062 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.052739 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.045062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044763
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.357740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1375052697 30.9530929350
2 1.1570637343 31.4853058283
3 1.2761367403 34.7254471459
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.246184859601996
@@ 8 2 -103.226626395058844
@@ 8 3 -103.107553388971112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0048 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7550 %
||T1||/||T2|| : 9.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689347 |
| 7 2 | 1 1 | 4 | | 0.689347 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026199 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021984 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026199 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2199 %
Double Excitation Contribution (+/-): 0.3826 % / 1.3975 %
||T1||/||T2|| : 7.4280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691369 |
| 7 2 | 1 1 | 4 | | 0.691369 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046814 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046814 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026886 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198212
Printed all double excitations greater than 0.026684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8164 %
Double Excitation Contribution (+/-): 0.5389 % / 97.6447 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.108745 |
| 6 3 | 1 1 | 7 | | 0.027603 |
| 7 2 | 1 1 | 4 | | 0.027603 |
| 8 1 | 1 3 | 3 | | -0.068301 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.654285 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.654285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.026954
Printed all double excitations greater than 0.198175
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.276137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137439 30.951297
2 1.157076 31.485641
3 1.278067 34.777978
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.278067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137443 30.951395
2 1.157079 31.485727
3 1.278024 34.776789
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.105666618474388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0098 %
Double Excitation Contribution (+/-): 0.2387 % / 0.7514 %
||T1||/||T2|| : 9.9996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689370 |
| 7 2 | 1 1 | 4 | | 0.689370 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026101 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021903 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.026101 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2356 %
Double Excitation Contribution (+/-): 0.3785 % / 1.3860 %
||T1||/||T2|| : 7.4616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691424 |
| 7 2 | 1 1 | 4 | | 0.691424 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.046413 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.046413 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026781 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8224 %
Double Excitation Contribution (+/-): 0.5379 % / 97.6398 %
||T1||/||T2|| : 0.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.109314 |
| 8 1 | 1 3 | 3 | | -0.068423 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.653933 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.653933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.026999
Printed all double excitations greater than 0.198169
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.157079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137356 30.949022
2 1.157094 31.486125
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.226596280920532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0165 %
Double Excitation Contribution (+/-): 0.2367 % / 0.7467 %
||T1||/||T2|| : 10.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689394 |
| 7 2 | 1 1 | 4 | | 0.689394 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025958 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021780 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025958 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2570 %
Double Excitation Contribution (+/-): 0.3721 % / 1.3709 %
||T1||/||T2|| : 7.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.691504 |
| 7 2 | 1 1 | 4 | | 0.691504 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.045891 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.045891 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.026637 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.026637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026405
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.137356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137342 30.948654
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.246347993099292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0175 %
Double Excitation Contribution (+/-): 0.2365 % / 0.7461 %
||T1||/||T2|| : 10.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689399 |
| 7 2 | 1 1 | 4 | | 0.689399 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.025942 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.021769 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.025942 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019825
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.1632716507
Total MP2 energy: -104.3644131235
Total CC2 energy: -104.3651559215
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8368298 | 22.77130 | 183662.901 | 97.68 |
| ^1Ag | 2 | 0.9247965 | 25.16499 | 202969.363 | 97.17 |
| ^1Ag | 3 | 1.0201942 | 27.76090 | 223906.736 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7130039 | 19.40182 | 156486.275 | 99.68 |
| ^3Ag | 2 | 0.8832103 | 24.03337 | 193842.248 | 98.90 |
| ^3Ag | 3 | 0.9646120 | 26.24843 | 211707.853 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 |
| ^1B3u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 |
| ^1B3u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 |
| ^3B3u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 |
| ^3B3u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7217293 | 19.63925 | 158401.275 | 97.85 |
| ^1B2u | 2 | 0.7692839 | 20.93328 | 168838.298 | 97.49 |
| ^1B2u | 3 | 1.3947821 | 37.95395 | 306119.294 | 97.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6192312 | 16.85014 | 135905.535 | 99.55 |
| ^3B2u | 2 | 0.7489056 | 20.37876 | 164365.775 | 99.25 |
| ^3B2u | 3 | 1.3710064 | 37.30698 | 300901.126 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2605588 | 34.30155 | 276660.668 | 97.77 |
| ^1B1g | 2 | 1.2689824 | 34.53077 | 278509.431 | 97.84 |
| ^1B1g | 3 | 1.6945291 | 46.11048 | 371906.137 | 98.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2447370 | 33.87102 | 273188.184 | 99.32 |
| ^3B1g | 2 | 1.2708660 | 34.58202 | 278922.848 | 99.26 |
| ^3B1g | 3 | 1.6838583 | 45.82011 | 369564.169 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7953106 | 21.64150 | 174550.499 | 96.93 |
| ^1B1u | 2 | 0.9099945 | 24.76221 | 199720.716 | 97.30 |
| ^1B1u | 3 | 1.0171831 | 27.67896 | 223245.880 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7164699 | 19.49614 | 157246.956 | 99.57 |
| ^3B1u | 2 | 0.8861064 | 24.11218 | 194477.872 | 98.91 |
| ^3B1u | 3 | 0.9711057 | 26.42513 | 213133.071 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 |
| ^1B2g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 |
| ^1B2g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 |
| ^3B2g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 |
| ^3B2g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6693868 | 18.21494 | 146913.418 | 97.46 |
| ^1B3g | 2 | 0.7687248 | 20.91807 | 168715.588 | 98.03 |
| ^1B3g | 3 | 1.3251477 | 36.05910 | 290836.308 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6192640 | 16.85103 | 135912.726 | 99.37 |
| ^3B3g | 2 | 0.7590280 | 20.65420 | 166587.392 | 99.44 |
| ^3B3g | 3 | 1.3094781 | 35.63271 | 287397.222 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1660576 | 31.73004 | 255920.069 | 97.62 |
| ^1Au | 2 | 1.1663321 | 31.73751 | 255980.313 | 97.90 |
| ^1Au | 3 | 1.7299794 | 47.07513 | 379686.583 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1386591 | 30.98449 | 249906.785 | 99.34 |
| ^3Au | 2 | 1.1659287 | 31.72653 | 255891.773 | 99.19 |
| ^3Au | 3 | 1.6980730 | 46.20692 | 372683.934 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5283261645
2 ^1Ag -103.4403594497
3 ^1Ag -103.3449617577
1 ^3Ag -103.6521519837
2 ^3Ag -103.4819456454
3 ^3Ag -103.4005439592
1 ^1B3u -103.6434266026
2 ^1B3u -103.5958720251
3 ^1B3u -102.9703737777
1 ^3B3u -103.7459247345
2 ^3B3u -103.6162503404
3 ^3B3u -102.9941495003
1 ^1B2u -103.6434266024
2 ^1B2u -103.5958720250
3 ^1B2u -102.9703737782
1 ^3B2u -103.7459247343
2 ^3B2u -103.6162503401
3 ^3B2u -102.9941495005
1 ^1B1g -103.1045971532
2 ^1B1g -103.0961735691
3 ^1B1g -102.6706268615
1 ^3B1g -103.1204189558
2 ^3B1g -103.0942899057
3 ^3B1g -102.6812976564
1 ^1B1u -103.5698453211
2 ^1B1u -103.4551613724
3 ^1B1u -103.3479728388
1 ^3B1u -103.6486860680
2 ^3B1u -103.4790495289
3 ^3B1u -103.3940501895
1 ^1B2g -103.6957691313
2 ^1B2g -103.5964311332
3 ^1B2g -103.0400081859
1 ^3B2g -103.7458919704
2 ^3B2g -103.6061279086
3 ^3B2g -103.0556778147
1 ^1B3g -103.6957691310
2 ^1B3g -103.5964311331
3 ^1B3g -103.0400081865
1 ^3B3g -103.7458919702
2 ^3B3g -103.6061279084
3 ^3B3g -103.0556778152
1 ^1Au -103.1990982781
2 ^1Au -103.1988237880
3 ^1Au -102.6351765408
1 ^3Au -103.2264968152
2 ^3Au -103.1992272067
3 ^3Au -102.6670829577
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3651559215
Total CCSD energy: -104.3802620420
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8318273 | 22.63517 | 182564.992 | 96.55 |
| ^1Ag | 2 | 0.9181424 | 24.98393 | 201508.973 | 95.97 |
| ^1Ag | 3 | 1.0115470 | 27.52559 | 222008.896 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7119006 | 19.37180 | 156244.123 | 99.54 |
| ^3Ag | 2 | 0.8805838 | 23.96190 | 193265.801 | 98.63 |
| ^3Ag | 3 | 0.9567521 | 26.03455 | 209982.810 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 |
| ^1B3u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 |
| ^1B3u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 |
| ^3B3u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 |
| ^3B3u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7178780 | 19.53445 | 157556.011 | 96.74 |
| ^1B2u | 2 | 0.7604951 | 20.69412 | 166909.378 | 96.21 |
| ^1B2u | 3 | 1.3814834 | 37.59207 | 303200.552 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6175532 | 16.80448 | 135537.260 | 99.36 |
| ^3B2u | 2 | 0.7415055 | 20.17739 | 162741.648 | 98.94 |
| ^3B2u | 3 | 1.3596776 | 36.99871 | 298414.746 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2502463 | 34.02093 | 274397.339 | 96.42 |
| ^1B1g | 2 | 1.2567894 | 34.19898 | 275833.391 | 96.26 |
| ^1B1g | 3 | 1.3700826 | 37.28184 | 300698.376 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2340714 | 33.58079 | 270847.353 | 98.92 |
| ^3B1g | 2 | 1.2587449 | 34.25219 | 276262.570 | 98.80 |
| ^3B1g | 3 | 1.3397935 | 36.45764 | 294050.683 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7885518 | 21.45758 | 173067.105 | 95.36 |
| ^1B1u | 2 | 0.9073485 | 24.69021 | 199139.971 | 95.95 |
| ^1B1u | 3 | 1.0102268 | 27.48967 | 221719.146 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7145136 | 19.44290 | 156817.610 | 99.41 |
| ^3B1u | 2 | 0.8840502 | 24.05623 | 194026.592 | 98.66 |
| ^3B1u | 3 | 0.9659134 | 26.28384 | 211993.495 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 |
| ^1B2g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 |
| ^1B2g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 |
| ^3B2g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 |
| ^3B2g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6648869 | 18.09249 | 145925.795 | 96.39 |
| ^1B3g | 2 | 0.7637970 | 20.78397 | 167634.069 | 96.92 |
| ^1B3g | 3 | 1.3166203 | 35.82706 | 288964.753 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6162586 | 16.76925 | 135253.133 | 99.17 |
| ^3B3g | 2 | 0.7548110 | 20.53945 | 165661.867 | 99.18 |
| ^3B3g | 3 | 1.3027953 | 35.45086 | 285930.520 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1585053 | 31.52453 | 254262.527 | 96.02 |
| ^1Au | 2 | 1.1623152 | 31.62821 | 255098.708 | 97.21 |
| ^1Au | 3 | 1.4284198 | 38.86928 | 313501.914 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1353106 | 30.89337 | 249171.873 | 99.18 |
| ^3Au | 2 | 1.1573198 | 31.49228 | 254002.345 | 98.69 |
| ^3Au | 3 | 1.3577401 | 36.94599 | 297989.512 | 2.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5484347239
2 ^1Ag -103.4621195950
3 ^1Ag -103.3687150719
1 ^3Ag -103.6683614277
2 ^3Ag -103.4996782506
3 ^3Ag -103.4235099537
1 ^1B3u -103.6623840260
2 ^1B3u -103.6197669504
3 ^1B3u -102.9987786664
1 ^3B3u -103.7627088409
2 ^3B3u -103.6387565275
3 ^3B3u -103.0205844011
1 ^1B2u -103.6623840260
2 ^1B2u -103.6197669503
3 ^1B2u -102.9987786663
1 ^3B2u -103.7627088409
2 ^3B2u -103.6387565274
3 ^3B2u -103.0205844010
1 ^1B1g -103.1300157604
2 ^1B1g -103.1234726260
3 ^1B1g -103.0101794161
1 ^3B1g -103.1461906884
2 ^3B1g -103.1215171438
3 ^3B1g -103.0404685386
1 ^1B1u -103.5917102817
2 ^1B1u -103.4729135641
3 ^1B1u -103.3700352694
1 ^3B1u -103.6657484294
2 ^3B1u -103.4962118310
3 ^3B1u -103.4143485970
1 ^1B2g -103.7153751917
2 ^1B2g -103.6164650162
3 ^1B2g -103.0636417381
1 ^3B2g -103.7640034191
2 ^3B2g -103.6254510310
3 ^3B2g -103.0774667210
1 ^1B3g -103.7153751916
2 ^1B3g -103.6164650161
3 ^1B3g -103.0636417380
1 ^3B3g -103.7640034191
2 ^3B3g -103.6254510309
3 ^3B3g -103.0774667209
1 ^1Au -103.2217567148
2 ^1Au -103.2179467939
3 ^1Au -102.9518422044
1 ^3Au -103.2449514412
2 ^3Au -103.2229421927
3 ^3Au -103.0225219119
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3802620420
Total CC3 energy: -104.3836901293
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8327392 | 22.65999 | 182765.120 | 96.11 |
| ^1Ag | 2 | 0.9183695 | 24.99010 | 201558.797 | 95.30 |
| ^1Ag | 3 | 1.0119211 | 27.53577 | 222091.004 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7136828 | 19.42030 | 156635.265 | 99.49 |
| ^3Ag | 2 | 0.8815475 | 23.98813 | 193477.318 | 98.37 |
| ^3Ag | 3 | 0.9579566 | 26.06732 | 210247.160 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 |
| ^1B3u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 |
| ^1B3u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 |
| ^3B3u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 |
| ^3B3u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7190568 | 19.56653 | 157814.727 | 96.36 |
| ^1B2u | 2 | 0.7619047 | 20.73248 | 167218.752 | 95.68 |
| ^1B2u | 3 | 1.3767561 | 37.46344 | 302163.033 | 78.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6192139 | 16.84967 | 135901.741 | 99.30 |
| ^3B2u | 2 | 0.7430160 | 20.21849 | 163073.158 | 98.78 |
| ^3B2u | 3 | 1.3561860 | 36.90370 | 297648.414 | 96.84 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2507121 | 34.03361 | 274499.575 | 95.65 |
| ^1B1g | 2 | 1.2573535 | 34.21433 | 275957.198 | 95.42 |
| ^1B1g | 3 | 1.2946173 | 35.22833 | 284135.647 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2348899 | 33.60306 | 271026.995 | 98.67 |
| ^3B1g | 2 | 1.2590499 | 34.26049 | 276329.518 | 98.38 |
| ^3B1g | 3 | 1.2651697 | 34.42702 | 277672.657 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7887845 | 21.46392 | 173118.194 | 94.72 |
| ^1B1u | 2 | 0.9077385 | 24.70082 | 199225.577 | 95.30 |
| ^1B1u | 3 | 1.0105646 | 27.49886 | 221793.301 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7161231 | 19.48670 | 157170.851 | 99.32 |
| ^3B1u | 2 | 0.8849616 | 24.08103 | 194226.612 | 98.41 |
| ^3B1u | 3 | 0.9671355 | 26.31710 | 212261.711 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 |
| ^1B2g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 |
| ^1B2g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 |
| ^3B2g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 |
| ^3B2g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6664009 | 18.13369 | 146258.099 | 95.88 |
| ^1B3g | 2 | 0.7648267 | 20.81199 | 167860.059 | 96.56 |
| ^1B3g | 3 | 1.3158330 | 35.80564 | 288791.952 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6179621 | 16.81560 | 135626.993 | 99.05 |
| ^3B3g | 2 | 0.7558972 | 20.56901 | 165900.259 | 99.09 |
| ^3B3g | 3 | 1.3024812 | 35.44232 | 285861.578 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1588988 | 31.53524 | 254348.875 | 94.99 |
| ^1Au | 2 | 1.1636781 | 31.66529 | 255397.817 | 96.69 |
| ^1Au | 3 | 1.3537279 | 36.83681 | 297108.930 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1373421 | 30.94865 | 249617.744 | 99.02 |
| ^3Au | 2 | 1.1570938 | 31.48613 | 253952.743 | 98.26 |
| ^3Au | 3 | 1.2780235 | 34.77679 | 280493.736 | 1.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5509509644
2 ^1Ag -103.4653206691
3 ^1Ag -103.3717690488
1 ^3Ag -103.6700073431
2 ^3Ag -103.5021425946
3 ^3Ag -103.4257335726
1 ^1B3u -103.6646333193
2 ^1B3u -103.6217854263
3 ^1B3u -103.0069340357
1 ^3B3u -103.7644762292
2 ^3B3u -103.6406741437
3 ^3B3u -103.0275041540
1 ^1B2u -103.6646333193
2 ^1B2u -103.6217854263
3 ^1B2u -103.0069340357
1 ^3B2u -103.7644762292
2 ^3B2u -103.6406741437
3 ^3B2u -103.0275041540
1 ^1B1g -103.1329780287
2 ^1B1g -103.1263366081
3 ^1B1g -103.0890728518
1 ^3B1g -103.1488002657
2 ^3B1g -103.1246401949
3 ^3B1g -103.1185204010
1 ^1B1u -103.5949055915
2 ^1B1u -103.4759516035
3 ^1B1u -103.3731254847
1 ^3B1u -103.6675670347
2 ^3B1u -103.4987285601
3 ^3B1u -103.4165546036
1 ^1B2g -103.7172891900
2 ^1B2g -103.6188634182
3 ^1B2g -103.0678571673
1 ^3B2g -103.7657280750
2 ^3B2g -103.6277929218
3 ^3B2g -103.0812089319
1 ^1B3g -103.7172891900
2 ^1B3g -103.6188634182
3 ^1B3g -103.0678571674
1 ^3B3g -103.7657280750
2 ^3B3g -103.6277929218
3 ^3B3g -103.0812089319
1 ^1Au -103.2247913714
2 ^1Au -103.2200120406
3 ^1Au -103.0299622241
1 ^3Au -103.2463479931
2 ^3Au -103.2265962809
3 ^3Au -103.1056666185
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1312.632 262.748
Date and time (Linux) : Wed Oct 9 08:30:09 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 53 seconds
Total wall time used in DALTON: 4 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 08:30:09 2019
Host name : nazare077.cluster
Reference in New Issue View Git Blame Copy Permalink