loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/F2/DZ/f2_f2-32.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

15488 lines
606 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 09:53:26 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.60000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F 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: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 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
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:53:26 2019
Host name : nazare090.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 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 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 9 | 3 1 1 0 2 1 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 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.590091397 1.06D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.005242
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.627965482 2.08D-01 -3.79D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002243
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.630112467 5.50D-02 -2.15D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.003293
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.630340699 1.61D-02 -2.28D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002840
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.630354291 2.57D-03 -1.36D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002986
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.630354627 2.27D-04 -3.36D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002969
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.630354631 2.95D-05 -3.67D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002970
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.630354631 1.69D-06 -6.51D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002970
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.630354631 2.83D-07 -1.71D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.630354630841 2.83D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.45090759 -1.67147508 -0.65149945 1.48921282 1.56130752
3.75154113 3.90385072 7.61855789
2 B3u -0.76543697 1.28232731 3.85186085
3 B2u -0.76543697 1.28232731 3.85186085
4 B1g 3.90385072
5 B1u -26.45077094 -1.55059157 -0.05942920 1.40345537 2.11239070
3.90998638 4.33597138 7.80263291
6 B2g -0.69841269 1.49003576 3.94841094
7 B3g -0.69841269 1.49003576 3.94841094
8 Au 3.90998638
E(LUMO) : -0.05942920 au (symmetry 5)
- E(HOMO) : -0.65149945 au (symmetry 1)
------------------------------------------
gap : 0.59207025 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.630354630841
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -223.942854630841
@ Final gradient norm: 0.000000282934
Date and time (Linux) : Wed Oct 9 09:53:26 2019
Host name : nazare090.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 F :s 0.7073 0.0002 0.0080 0.3659 -0.0418 -0.0226 -0.0000
2 F :s 0.0014 0.6909 0.1316 1.6395 -0.2552 -0.0848 -0.0000
3 F :s 0.0001 -0.0098 -0.0063 -2.0713 0.1592 0.1237 0.0000
4 F :pz -0.0006 -0.0403 0.6197 0.1237 1.0135 0.0286 -0.0000
5 F :pz 0.0004 -0.0005 0.0373 -0.2358 -1.0803 -0.0671 0.0000
6 F :dxx -0.0004 -0.0017 0.0037 0.0942 -0.0065 0.1955 -0.3535
7 F :dyy -0.0004 -0.0017 0.0037 0.0942 -0.0065 0.1955 0.3535
8 F :dzz -0.0006 0.0010 -0.0072 0.0808 -0.0013 -0.4140 -0.0000
Orbital 8
1 F :s 0.3957
2 F :s 2.8736
3 F :s -0.9018
4 F :pz 0.0278
6 F :dxx -0.5636
7 F :dyy -0.5636
8 F :dzz -0.5743
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6947 -0.9327 -0.0372
2 F :px -0.0068 1.1030 0.0639
3 F :dxz -0.0047 -0.0160 0.7062
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6947 -0.9327 -0.0372
2 F :py -0.0068 1.1030 0.0639
3 F :dyz -0.0047 -0.0160 0.7062
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7070
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 0.0029 -0.0037 -0.1634 0.4253 0.0000 0.1619
2 F :s 0.0017 0.7334 -0.1421 -0.7876 1.6984 0.0000 0.6943
3 F :s -0.0007 -0.0046 -0.0322 0.8460 -2.5240 -0.0000 -0.8795
4 F :pz -0.0006 0.0503 0.7105 -0.8236 -0.4811 0.0000 -0.1963
5 F :pz 0.0008 -0.0081 0.1274 1.1854 1.0688 0.0000 0.5019
6 F :dxx -0.0003 -0.0004 -0.0016 -0.0439 0.0607 0.3536 0.1984
7 F :dyy -0.0003 -0.0004 -0.0016 -0.0439 0.0607 -0.3536 0.1984
8 F :dzz -0.0006 -0.0024 0.0024 -0.0325 0.1640 -0.0000 -0.4209
Orbital 8
1 F :s 0.3209
2 F :s 2.6455
3 F :s -0.3998
4 F :pz 0.0751
5 F :pz -0.2868
6 F :dxx -0.6180
7 F :dyy -0.6180
8 F :dzz -0.5349
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7324 -0.9313 0.0618
2 F :px -0.0077 1.2632 -0.1018
3 F :dxz -0.0004 0.0257 0.7087
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7324 -0.9313 0.0618
2 F :py -0.0077 1.2632 -0.1018
3 F :dyz -0.0004 0.0257 0.7087
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7072
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:53:26 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0684458909951218
Iter. 1: Coupled cluster CC2 energy : -199.0685022808965527
Iter. 2: Coupled cluster CC2 energy : -199.0767896287945007
Iter. 3: Coupled cluster CC2 energy : -199.0789856044489738
Iter. 4: Coupled cluster CC2 energy : -199.0789831431817731
Iter. 5: Coupled cluster CC2 energy : -199.0789895653388442
Iter. 6: Coupled cluster CC2 energy : -199.0789903858629089
Iter. 7: Coupled cluster CC2 energy : -199.0789907438594639
Iter. 8: Coupled cluster CC2 energy : -199.0789906568699337
Iter. 9: Coupled cluster CC2 energy : -199.0789906519024441
CC2 energy converged to within 0.10D-07 is -199.078990651902
Final 2-norm of the CC vector function: 5.32799160D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total MP2 energy: -199.0684458910
Total CC2 energy: -199.0789906519
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9138629081 24.8674747068
2 1.1661022803 31.7312571765
3 1.2773444107 34.7583095291
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.165127743828975
@@ 1 2 -197.912888371633926
@@ 1 3 -197.801646241161734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1648 %
Double Excitation Contribution : 19.8352 %
||T1||/||T2|| : 2.0104
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 | | -0.885900 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.234108 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.342311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.179070
Printed all double excitations greater than 0.089074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9309 %
Double Excitation Contribution : 61.0691 %
||T1||/||T2|| : 0.7984
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 | | -0.345200 |
| 5 5 | 1 2 | 26 | | -0.498920 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.180372 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.749603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.124789
Printed all double excitations greater than 0.156293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3346 %
Double Excitation Contribution : 99.6654 %
||T1||/||T2|| : 0.0579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.040298 |
| 7 7 | 1 1 | 34 | | -0.040298 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.705851 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.705851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.011569
Printed all double excitations greater than 0.199665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8491709463 23.1071168809
2 1.3327157297 36.2650397634
3 1.3953605246 37.9696913468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.229819705556991
@@ 1 2 -197.746274922205998
@@ 1 3 -197.683630127284061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5909 %
Double Excitation Contribution (+/-): 0.2345 % / 1.1745 %
||T1||/||T2|| : 8.3647
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 | | 0.986614 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.071886 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | 0.029179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7613 %
Double Excitation Contribution (+/-): 0.4888 % / 0.7499 %
||T1||/||T2|| : 8.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.644251 |
| 3 3 | 1 1 | 18 | | 0.644251 |
| 6 6 | 1 1 | 32 | | 0.252652 |
| 7 7 | 1 1 | 34 | | 0.252652 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.039500 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.039500 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.051251 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.051251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4465 %
Double Excitation Contribution (+/-): 1.0803 % / 1.4732 %
||T1||/||T2|| : 6.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.689418 |
| 3 3 | 1 1 | 18 | | 0.689418 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.060174 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.060174 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.033348 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.034590 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.033348 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.034590 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.066430 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.066430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031959
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0881838296 2.3996040683
2 1.2931401286 35.1881328762
3 1.4661517885 39.8960196263
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.990806822302574
@@ 2 2 -197.785850523320875
@@ 2 3 -197.612838863427527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2762 %
Double Excitation Contribution : 6.7238 %
||T1||/||T2|| : 3.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.963272 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.217699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2139 %
Double Excitation Contribution : 81.7861 %
||T1||/||T2|| : 0.4719
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 | | 0.087352 |
| 1 2 | 2 1 | 8 | | -0.348927 |
| 5 6 | 1 1 | 17 | | -0.189522 |
| 5 6 | 2 1 | 18 | | 0.125710 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.902387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.085356
Printed all double excitations greater than 0.180871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2705 %
Double Excitation Contribution : 10.7295 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.938433 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.197722 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.072115 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.119509 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.127732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065512
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0499474588 1.3591394925
2 1.2696991364 34.5502710315
3 1.4376121464 39.1194164609
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.029043193075239
@@ 2 2 -197.809291515508875
@@ 2 3 -197.641378505492952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3953 %
Double Excitation Contribution (+/-): 0.2677 % / 1.3370 %
||T1||/||T2|| : 7.8306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.988222 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.091023 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027624 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.027377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2373 %
Double Excitation Contribution (+/-): 0.1582 % / 52.6044 %
||T1||/||T2|| : 0.9462
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 | | -0.163697 |
| 1 2 | 2 1 | 8 | | 0.590619 |
| 5 6 | 1 1 | 17 | | 0.234567 |
| 5 6 | 2 1 | 18 | | -0.195595 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.723227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.137459
Printed all double excitations greater than 0.145276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8248 %
Double Excitation Contribution (+/-): 1.1090 % / 2.0661 %
||T1||/||T2|| : 5.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.951119 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.078833 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.083291 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.043216 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.042251 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.055630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0881838296 2.3996040683
2 1.2931401286 35.1881328762
3 1.4661517885 39.8960196263
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.990806822302574
@@ 3 2 -197.785850523320875
@@ 3 3 -197.612838863427527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2762 %
Double Excitation Contribution : 6.7238 %
||T1||/||T2|| : 3.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.963272 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.217699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.193159
Printed all double excitations greater than 0.051861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2139 %
Double Excitation Contribution : 81.7861 %
||T1||/||T2|| : 0.4719
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 | | 0.087352 |
| 1 3 | 2 1 | 9 | | -0.348927 |
| 5 7 | 1 1 | 18 | | -0.189522 |
| 5 7 | 2 1 | 19 | | 0.125710 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.902387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.085356
Printed all double excitations greater than 0.180871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2705 %
Double Excitation Contribution : 10.7295 %
||T1||/||T2|| : 2.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.938433 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.197722 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.072115 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | 0.127732 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.119509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.188966
Printed all double excitations greater than 0.065512
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0499474588 1.3591394925
2 1.2696991364 34.5502710315
3 1.4376121464 39.1194164609
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.029043193075211
@@ 3 2 -197.809291515508875
@@ 3 3 -197.641378505492952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3953 %
Double Excitation Contribution (+/-): 0.2677 % / 1.3370 %
||T1||/||T2|| : 7.8306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.988222 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.091023 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027624 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | 0.027377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.2373 %
Double Excitation Contribution (+/-): 0.1582 % / 52.6044 %
||T1||/||T2|| : 0.9462
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 | | -0.163697 |
| 1 3 | 2 1 | 9 | | 0.590619 |
| 5 7 | 1 1 | 18 | | 0.234567 |
| 5 7 | 2 1 | 19 | | -0.195595 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.723227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.137459
Printed all double excitations greater than 0.145276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8248 %
Double Excitation Contribution (+/-): 1.1090 % / 2.0661 %
||T1||/||T2|| : 5.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.951119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.078833 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.083291 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.043216 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.055630 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.042251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035638
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2773443781 34.7583086396
2 1.4064060043 38.2702541380
3 1.4266779749 38.8218825187
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.801646273851702
@@ 4 2 -197.672584647611643
@@ 4 3 -197.652312677008723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1676 %
Double Excitation Contribution : 99.8324 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.028522 |
| 7 6 | 1 1 | 10 | | 0.028522 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008188
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8703 %
Double Excitation Contribution : 84.1297 %
||T1||/||T2|| : 0.4343
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 | | 0.280791 |
| 3 2 | 1 1 | 4 | | 0.280752 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.908895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.079675
Printed all double excitations greater than 0.183445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4022 %
Double Excitation Contribution : 8.5978 %
||T1||/||T2|| : 3.2605
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 | | 0.675108 |
| 3 2 | 1 1 | 4 | | -0.675108 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.094676 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.094678 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.156750 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.156744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.058644
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2773339495 34.7580248655
2 1.3953595533 37.9696649153
3 1.4051952974 38.2373091283
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.801656702358287
@@ 4 2 -197.683631098622783
@@ 4 3 -197.673795354475061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6948 %
Double Excitation Contribution (+/-): 0.0074 % / 99.2978 %
||T1||/||T2|| : 0.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.058050 |
| 7 6 | 1 1 | 10 | | 0.058057 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.996433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.016671
Printed all double excitations greater than 0.199304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4465 %
Double Excitation Contribution (+/-): 1.0803 % / 1.4732 %
||T1||/||T2|| : 6.1775
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 | | 0.689387 |
| 3 2 | 1 1 | 4 | | 0.689449 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.060182 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.060172 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.033350 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.034592 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.033346 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.034587 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.066424 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.066439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.1365 %
Double Excitation Contribution (+/-): 0.8625 % / 47.0010 %
||T1||/||T2|| : 1.0437
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 | | -0.510375 |
| 3 2 | 1 1 | 4 | | 0.510237 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.677124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.144411
Printed all double excitations greater than 0.138367
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4965224784 13.5110639295
2 1.0265948276 27.9350662815
3 1.3424685903 36.5304285993
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.582468173472108
@@ 5 2 -198.052395824314544
@@ 5 3 -197.736522061645815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0459 %
Double Excitation Contribution : 2.9541 %
||T1||/||T2|| : 5.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960232 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.071715 |
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.059944 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.066137 |
| 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | 0.039094 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.047742 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.047742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.034375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6410 %
Double Excitation Contribution : 14.3590 %
||T1||/||T2|| : 2.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.915997 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.319952 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.086208 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.086208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.185085
Printed all double excitations greater than 0.075787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7386 %
Double Excitation Contribution : 94.2614 %
||T1||/||T2|| : 0.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.168417 |
| 3 7 | 1 1 | 35 | | -0.168417 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.685232 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.685232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.047911
Printed all double excitations greater than 0.194177
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0940987300 2.5605566948
2 0.9582165042 26.0743974516
3 1.2840755544 34.9414732647
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.984891921933979
@@ 5 2 -198.120774147719601
@@ 5 3 -197.794915097527763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6261 %
Double Excitation Contribution (+/-): 0.0924 % / 0.2815 %
||T1||/||T2|| : 16.3225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.994064 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012602 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013051 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.024359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199626
Printed all double excitations greater than 0.012230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5146 %
Double Excitation Contribution (+/-): 0.2302 % / 1.2552 %
||T1||/||T2|| : 8.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.984988 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.076451 |
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.027762 |
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.024715 |
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.024715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1083 %
Double Excitation Contribution (+/-): 0.6941 % / 1.1976 %
||T1||/||T2|| : 7.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.670961 |
| 3 7 | 1 1 | 35 | | 0.670961 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.053477 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.053477 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.028380 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.028380 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.045320 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.035848 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.045320 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.035848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467524815 3.9933381568
2 1.2349294853 33.6041406977
3 1.5195410882 41.3488163733
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.932238170439661
@@ 6 2 -197.844061166566775
@@ 6 3 -197.559449563722382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8789 %
Double Excitation Contribution : 8.1211 %
||T1||/||T2|| : 3.3636
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 | 7 | | 0.956229 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.245121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191707
Printed all double excitations greater than 0.056995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6891 %
Double Excitation Contribution : 81.3109 %
||T1||/||T2|| : 0.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.087629 |
| 1 6 | 2 1 | 19 | | -0.352572 |
| 5 2 | 1 1 | 7 | | -0.217168 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.899785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.086462
Printed all double excitations greater than 0.180345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4583 %
Double Excitation Contribution : 13.5417 %
||T1||/||T2|| : 2.5268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.212779 |
| 5 2 | 2 1 | 8 | | 0.891669 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.245414 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.145258 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.138313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.185966
Printed all double excitations greater than 0.073598
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1182026625 3.2164580640
2 1.2082562114 32.8783239937
3 1.4954849660 40.6942159906
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.960787989401155
@@ 6 2 -197.870734440459330
@@ 6 3 -197.583505685882983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1901 %
Double Excitation Contribution (+/-): 0.2555 % / 1.5544 %
||T1||/||T2|| : 7.3656
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 | 7 | | 0.987404 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.101462 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1395 %
Double Excitation Contribution (+/-): 0.1519 % / 53.7086 %
||T1||/||T2|| : 0.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.163193 |
| 1 6 | 2 1 | 19 | | -0.587010 |
| 5 2 | 1 1 | 7 | | -0.267141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.730904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135852
Printed all double excitations greater than 0.146779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9168 %
Double Excitation Contribution (+/-): 0.7323 % / 1.3509 %
||T1||/||T2|| : 6.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.394294 |
| 5 2 | 2 1 | 8 | | 0.897061 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.064725 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.068243 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.050561 |
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.030203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028867
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1467524815 3.9933381568
2 1.2349294853 33.6041406977
3 1.5195410882 41.3488163733
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.932238170439661
@@ 7 2 -197.844061166566775
@@ 7 3 -197.559449563722382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8789 %
Double Excitation Contribution : 8.1211 %
||T1||/||T2|| : 3.3636
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 | 8 | | 0.956229 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.245121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.191707
Printed all double excitations greater than 0.056995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6891 %
Double Excitation Contribution : 81.3109 %
||T1||/||T2|| : 0.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.087629 |
| 1 7 | 2 1 | 20 | | -0.352572 |
| 5 3 | 1 1 | 8 | | -0.217168 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.899785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.086462
Printed all double excitations greater than 0.180345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4583 %
Double Excitation Contribution : 13.5417 %
||T1||/||T2|| : 2.5268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.212779 |
| 5 3 | 2 1 | 9 | | 0.891669 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.245414 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.145258 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.138313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.185966
Printed all double excitations greater than 0.073598
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1182026625 3.2164580640
2 1.2082562114 32.8783239937
3 1.4954849660 40.6942159906
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.960787989401155
@@ 7 2 -197.870734440459330
@@ 7 3 -197.583505685882955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1901 %
Double Excitation Contribution (+/-): 0.2555 % / 1.5544 %
||T1||/||T2|| : 7.3656
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 | 8 | | 0.987404 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.101462 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1395 %
Double Excitation Contribution (+/-): 0.1519 % / 53.7086 %
||T1||/||T2|| : 0.9256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.163193 |
| 1 7 | 2 1 | 20 | | -0.587010 |
| 5 3 | 1 1 | 8 | | -0.267141 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.730904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.135852
Printed all double excitations greater than 0.146779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9168 %
Double Excitation Contribution (+/-): 0.7323 % / 1.3509 %
||T1||/||T2|| : 6.8559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.394294 |
| 5 3 | 2 1 | 9 | | 0.897061 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.064725 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.068243 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.050561 |
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.030203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028867
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3419687987 36.5168285784
2 1.3424688563 36.5304358374
3 1.3728448190 37.3570078300
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.737021853230914
@@ 8 2 -197.736521795651043
@@ 8 3 -197.706145832920640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2623 %
Double Excitation Contribution : 91.7377 %
||T1||/||T2|| : 0.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.202389 |
| 3 6 | 1 1 | 10 | | 0.202407 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.674647 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.674706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.057489
Printed all double excitations greater than 0.191560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7372 %
Double Excitation Contribution : 94.2628 %
||T1||/||T2|| : 0.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.168405 |
| 3 6 | 1 1 | 10 | | 0.168388 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.685271 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.685204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.047905
Printed all double excitations greater than 0.194178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0107 %
Double Excitation Contribution : 14.9893 %
||T1||/||T2|| : 2.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.651876 |
| 3 6 | 1 1 | 10 | | -0.651992 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.130485 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.130460 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.085056 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.085035 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.206965 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.207000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.184403
Printed all double excitations greater than 0.077432
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3330928411 36.2753014861
2 1.3419408812 36.5160689043
3 1.3499013685 36.7326847826
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.745897810824488
@@ 8 2 -197.737049770741265
@@ 8 3 -197.729089283448388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.2753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3275 %
Double Excitation Contribution (+/-): 0.9967 % / 11.6758 %
||T1||/||T2|| : 2.6251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.657944 |
| 3 6 | 1 1 | 10 | | 0.658043 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.227426 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.227466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.186898
Printed all double excitations greater than 0.071197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3192 %
Double Excitation Contribution (+/-): 0.2949 % / 73.3859 %
||T1||/||T2|| : 0.5977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.360629 |
| 3 6 | 1 1 | 10 | | -0.360549 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.604148 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.604039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.102604
Printed all double excitations greater than 0.171675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.6951 %
Double Excitation Contribution (+/-): 0.6290 % / 35.6759 %
||T1||/||T2|| : 1.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.556789 |
| 3 6 | 1 1 | 10 | | 0.556876 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.417256 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.417333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.159618
Printed all double excitations greater than 0.120507
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0789906519024441
Iter. 1: Coupled cluster CCSD energy : -199.0609632420409127
Iter. 2: Coupled cluster CCSD energy : -199.0709800564433181
Iter. 3: Coupled cluster CCSD energy : -199.0788813369214552
Iter. 4: Coupled cluster CCSD energy : -199.0797099396093301
Iter. 5: Coupled cluster CCSD energy : -199.0798956385575593
Iter. 6: Coupled cluster CCSD energy : -199.0798518891844253
Iter. 7: Coupled cluster CCSD energy : -199.0798734703103321
Iter. 8: Coupled cluster CCSD energy : -199.0798571755461523
Iter. 9: Coupled cluster CCSD energy : -199.0798536467361544
Iter. 10: Coupled cluster CCSD energy : -199.0798544131414189
Iter. 11: Coupled cluster CCSD energy : -199.0798532801191811
Iter. 12: Coupled cluster CCSD energy : -199.0798534441376262
Iter. 13: Coupled cluster CCSD energy : -199.0798532570996713
Iter. 14: Coupled cluster CCSD energy : -199.0798533173777969
Iter. 15: Coupled cluster CCSD energy : -199.0798533648475654
Iter. 16: Coupled cluster CCSD energy : -199.0798534072251016
Iter. 17: Coupled cluster CCSD energy : -199.0798534114377674
CCSD energy converged to within 0.10D-07 is -199.079853411438
Final 2-norm of the CC vector function: 2.83715312D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0789906519
Total CCSD energy: -199.0798534114
+--------------------------------------------+
! 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: 2617
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 0.2421569134 6.5894248086
2 0.2449048609 6.6642002646
3 0.6488616482 17.6564236093
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.837696498076582
@@ 1 2 -198.834948550547779
@@ 1 3 -198.430991763199472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution : 99.9652 %
||T1||/||T2|| : 0.0187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.007847 |
| 3 3 | 1 1 | 18 | | 0.007847 |
| 6 6 | 1 1 | 32 | | 0.009649 |
| 6 6 | 2 1 | 33 | | 0.003738 |
| 7 7 | 1 1 | 34 | | -0.009649 |
| 7 7 | 2 1 | 35 | | -0.003738 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.560006 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.560006 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.421213 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.421213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003733
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0668 %
Double Excitation Contribution : 99.9332 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.008046 |
| 3 3 | 1 1 | 18 | | 0.008046 |
| 5 5 | 1 2 | 26 | | 0.017433 |
| 6 6 | 1 1 | 32 | | -0.009720 |
| 7 7 | 1 1 | 34 | | -0.009720 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.553782 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.553782 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.428931 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.428931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.005169
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0825 %
Double Excitation Contribution : 85.9175 %
||T1||/||T2|| : 0.4049
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 | | -0.160930 |
| 5 5 | 1 2 | 26 | | 0.333342 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.863220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.075053
Printed all double excitations greater than 0.185383
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 0.8406362890 22.8748770403
2 1.3291592208 36.1682622345
3 1.3810983373 37.5815974885
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.239217122455671
@@ 1 2 -197.750694190597557
@@ 1 3 -197.698755074119703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4647 %
Double Excitation Contribution (+/-): 0.1125 % / 2.4229 %
||T1||/||T2|| : 6.2002
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 | | 0.980803 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2462 %
Double Excitation Contribution (+/-): 0.1289 % / 2.6249 %
||T1||/||T2|| : 5.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.595634 |
| 3 3 | 1 1 | 18 | | 0.595634 |
| 6 6 | 1 1 | 32 | | 0.341543 |
| 7 7 | 1 1 | 34 | | 0.341543 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.059345 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.059345 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.105375 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040042 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040042 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.037535 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.037535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7301 %
Double Excitation Contribution (+/-): 1.4072 % / 67.8627 %
||T1||/||T2|| : 0.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.164763 |
| 1 1 | 1 3 | 11 | | -0.120585 |
| 1 1 | 2 3 | 12 | | 0.255744 |
| 2 2 | 1 1 | 16 | | -0.132383 |
| 3 3 | 1 1 | 18 | | -0.132383 |
| 5 5 | 1 2 | 26 | | 0.387346 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.788715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.110869
Printed all double excitations greater than 0.166457
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.0754155528 2.0521615825
2 0.6520132610 17.7421833539
3 1.1131900194 30.2914413155
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.004437858641552
@@ 2 2 -198.427840150480193
@@ 2 3 -197.966663392079425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6181 %
Double Excitation Contribution : 14.3819 %
||T1||/||T2|| : 2.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.922956 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.357064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.185060
Printed all double excitations greater than 0.075847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9736 %
Double Excitation Contribution : 86.0264 %
||T1||/||T2|| : 0.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.102517 |
| 5 6 | 1 1 | 17 | | -0.354775 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.896722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.074763
Printed all double excitations greater than 0.185501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6623 %
Double Excitation Contribution : 99.3377 %
||T1||/||T2|| : 0.0817
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 | | 0.033626 |
| 1 2 | 2 1 | 8 | | -0.048036 |
| 5 6 | 1 1 | 17 | | -0.035654 |
| 5 6 | 3 1 | 19 | | -0.033363 |
| 5 6 | 5 1 | 21 | | 0.019826 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.767919 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.616872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.016276
Printed all double excitations greater than 0.199337
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0456089509 1.2410826861
2 0.5770900041 15.7034178244
3 1.0804334851 29.4000906765
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.034244460545921
@@ 2 2 -198.502763407368917
@@ 2 3 -197.999419926333729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1123 %
Double Excitation Contribution (+/-): 0.1130 % / 2.7747 %
||T1||/||T2|| : 5.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.981690 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.150961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0997 %
Double Excitation Contribution (+/-): 1.3221 % / 69.5782 %
||T1||/||T2|| : 0.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.188340 |
| 5 6 | 1 1 | 17 | | 0.495868 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.809794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.107888
Printed all double excitations greater than 0.168405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9457 %
Double Excitation Contribution (+/-): 0.3843 % / 97.6701 %
||T1||/||T2|| : 0.1409
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 | | -0.052264 |
| 1 2 | 2 1 | 8 | | 0.076849 |
| 5 6 | 1 1 | 17 | | 0.055725 |
| 5 6 | 3 1 | 19 | | 0.069482 |
| 5 6 | 5 1 | 21 | | -0.042597 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.830716 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.516497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.027897
Printed all double excitations greater than 0.198045
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.0754155528 2.0521615825
2 0.6520132610 17.7421833539
3 1.1131900194 30.2914413155
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.004437858641552
@@ 3 2 -198.427840150480193
@@ 3 3 -197.966663392079425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6181 %
Double Excitation Contribution : 14.3819 %
||T1||/||T2|| : 2.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.922956 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.357064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.185060
Printed all double excitations greater than 0.075847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9736 %
Double Excitation Contribution : 86.0264 %
||T1||/||T2|| : 0.4030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.102517 |
| 5 7 | 1 1 | 18 | | -0.354775 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.896722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.074763
Printed all double excitations greater than 0.185501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6623 %
Double Excitation Contribution : 99.3377 %
||T1||/||T2|| : 0.0817
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 | | 0.033626 |
| 1 3 | 2 1 | 9 | | -0.048036 |
| 5 7 | 1 1 | 18 | | -0.035654 |
| 5 7 | 3 1 | 20 | | -0.033363 |
| 5 7 | 5 1 | 22 | | 0.019826 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.767919 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.616872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.016276
Printed all double excitations greater than 0.199337
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.0456089509 1.2410826861
2 0.5770900041 15.7034178244
3 1.0804334851 29.4000906765
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.034244460545921
@@ 3 2 -198.502763407368917
@@ 3 3 -197.999419926333729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1123 %
Double Excitation Contribution (+/-): 0.1130 % / 2.7747 %
||T1||/||T2|| : 5.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.981690 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.150961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.0997 %
Double Excitation Contribution (+/-): 1.3221 % / 69.5782 %
||T1||/||T2|| : 0.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.188340 |
| 5 7 | 1 1 | 18 | | 0.495868 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.809794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.107888
Printed all double excitations greater than 0.168405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9457 %
Double Excitation Contribution (+/-): 0.3843 % / 97.6701 %
||T1||/||T2|| : 0.1409
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 | | -0.052264 |
| 1 3 | 2 1 | 9 | | 0.076849 |
| 5 7 | 1 1 | 18 | | 0.055725 |
| 5 7 | 3 1 | 20 | | 0.069482 |
| 5 7 | 5 1 | 22 | | -0.042597 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.830716 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.516497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.027897
Printed all double excitations greater than 0.198045
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421562663 6.5894072004
2 0.7448929829 20.2695691535
3 1.4604544682 39.7409876542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.837697145164270
@@ 4 2 -198.334960428520986
@@ 4 3 -197.619398943280402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
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 | | -0.005568 |
| 3 2 | 1 1 | 4 | | -0.005568 |
| 6 7 | 1 1 | 12 | | 0.006847 |
| 6 7 | 2 1 | 13 | | 0.002655 |
| 7 6 | 1 1 | 10 | | 0.006847 |
| 7 6 | 2 1 | 11 | | 0.002655 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.795133 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.598068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002649
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0794 %
Double Excitation Contribution : 99.9206 %
||T1||/||T2|| : 0.0282
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 | | 0.015636 |
| 3 2 | 1 1 | 4 | | 0.015636 |
| 6 7 | 1 1 | 12 | | 0.011517 |
| 7 6 | 1 1 | 10 | | 0.011517 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.579428 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.777212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.005636
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8084 %
Double Excitation Contribution : 5.1916 %
||T1||/||T2|| : 4.2734
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 | | 0.658453 |
| 3 2 | 1 1 | 4 | | -0.658452 |
| 6 7 | 1 1 | 12 | | 0.201188 |
| 7 6 | 1 1 | 10 | | -0.201188 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.070417 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.070418 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.116288 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.116288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.194739
Printed all double excitations greater than 0.045570
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381846307 6.4813335002
2 0.6588040742 17.9269707822
3 1.4076841800 38.3050350676
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.841668780687911
@@ 4 2 -198.421049337235416
@@ 4 3 -197.672169231462590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0684 %
Double Excitation Contribution (+/-): 0.0314 % / 99.9002 %
||T1||/||T2|| : 0.0262
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 | | 0.010128 |
| 3 2 | 1 1 | 4 | | -0.010128 |
| 6 7 | 1 1 | 12 | | -0.014109 |
| 6 7 | 2 1 | 13 | | -0.005498 |
| 7 6 | 1 1 | 10 | | 0.014109 |
| 7 6 | 2 1 | 11 | | 0.005498 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.813664 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.571490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.005230
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2811 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6544 %
||T1||/||T2|| : 0.0531
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 | | -0.029781 |
| 3 2 | 1 1 | 4 | | 0.029781 |
| 6 7 | 1 1 | 12 | | -0.020996 |
| 7 6 | 1 1 | 10 | | 0.020996 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.551782 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.795771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.010603
Printed all double excitations greater than 0.199719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2635 %
Double Excitation Contribution (+/-): 0.1477 % / 1.5888 %
||T1||/||T2|| : 7.5224
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 | | 0.638925 |
| 3 2 | 1 1 | 4 | | 0.638925 |
| 6 7 | 1 1 | 12 | | 0.288026 |
| 7 6 | 1 1 | 10 | | 0.288026 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.057344 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.057344 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.032218 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.032218 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.047330 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.047330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026355
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.5008298604 13.6282737556
2 0.7342666296 19.9804113700
3 0.7769246798 21.1411959647
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.579023551021493
@@ 5 2 -198.345586781859140
@@ 5 3 -198.302928731619858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6709 %
Double Excitation Contribution : 7.3291 %
||T1||/||T2|| : 3.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.935093 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.119831 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.108729 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.120907 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.120907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192531
Printed all double excitations greater than 0.054145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution : 99.9189 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.015794 |
| 3 7 | 1 1 | 35 | | -0.015794 |
| 6 2 | 1 1 | 19 | | 0.011652 |
| 7 3 | 1 1 | 21 | | -0.011652 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.685182 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.685182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.005694
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9387 %
Double Excitation Contribution : 94.0613 %
||T1||/||T2|| : 0.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.209923 |
| 5 1 | 1 3 | 13 | | -0.120935 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651646 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.048739
Printed all double excitations greater than 0.193970
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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
3 1.21322273D+00 1.08546964D-01 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.08521135
2 0.95295042
3 1.21322273
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.10854696
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0848857686 2.3098592630
2 0.2528711903 6.8809751156
3 0.9420910329 25.6356010575
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.994967642848877
@@ 5 2 -198.826982221112928
@@ 5 3 -198.137762378521302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6153 %
Double Excitation Contribution (+/-): 0.0856 % / 0.2991 %
||T1||/||T2|| : 16.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993924 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014232 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.013149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199615
Printed all double excitations greater than 0.012405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2172 %
Double Excitation Contribution (+/-): 0.0308 % / 99.7520 %
||T1||/||T2|| : 0.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.014316 |
| 3 7 | 1 1 | 35 | | -0.014316 |
| 5 1 | 1 2 | 7 | | -0.012909 |
| 5 1 | 1 3 | 13 | | -0.035593 |
| 6 2 | 1 1 | 19 | | 0.010944 |
| 7 3 | 1 1 | 21 | | 0.010944 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.703016 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.703016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.009321
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1472 %
Double Excitation Contribution (+/-): 0.0994 % / 3.7534 %
||T1||/||T2|| : 4.9955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.973185 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.171103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039257
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1165990221 3.1728207899
2 0.6082171982 16.5504318632
3 1.0980525379 29.8795294912
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.963254389298470
@@ 6 2 -198.471636213241254
@@ 6 3 -197.981800873548849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7183 %
Double Excitation Contribution : 21.2817 %
||T1||/||T2|| : 1.9232
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 | 7 | | 0.885161 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.443039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.177447
Printed all double excitations greater than 0.092264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5217 %
Double Excitation Contribution : 78.4783 %
||T1||/||T2|| : 0.5237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.105365 |
| 5 2 | 1 1 | 7 | | -0.447988 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.856026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.092783
Printed all double excitations greater than 0.177176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6865 %
Double Excitation Contribution : 99.3135 %
||T1||/||T2|| : 0.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.040182 |
| 1 6 | 2 1 | 19 | | -0.051968 |
| 1 6 | 3 1 | 20 | | -0.019384 |
| 5 2 | 1 1 | 7 | | -0.031726 |
| 5 2 | 3 1 | 9 | | -0.027693 |
| 5 2 | 5 1 | 11 | | 0.017525 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.692860 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.705195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.016571
Printed all double excitations greater than 0.199312
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1039477122 2.8285611340
2 0.5229805569 14.2310248682
3 1.1160701987 30.3698149829
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.975905699254241
@@ 6 2 -198.556872854537204
@@ 6 3 -197.963783212709615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5234 %
Double Excitation Contribution (+/-): 0.0939 % / 4.3827 %
||T1||/||T2|| : 4.6194
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 | 7 | | 0.974046 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.198242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0919 %
Double Excitation Contribution (+/-): 0.9961 % / 56.9120 %
||T1||/||T2|| : 0.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.187961 |
| 5 2 | 1 1 | 7 | | -0.613788 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.730287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.129757
Printed all double excitations greater than 0.152195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6207 %
Double Excitation Contribution (+/-): 0.4192 % / 96.9601 %
||T1||/||T2|| : 0.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.086125 |
| 1 6 | 2 1 | 19 | | -0.107319 |
| 1 6 | 3 1 | 20 | | -0.037064 |
| 5 2 | 3 1 | 9 | | -0.055337 |
| 5 2 | 5 1 | 11 | | 0.036628 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.672280 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.708209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.032377
Printed all double excitations greater than 0.197362
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.1165990221 3.1728207899
2 0.6082171982 16.5504318632
3 1.0980525379 29.8795294912
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.963254389298470
@@ 7 2 -198.471636213241254
@@ 7 3 -197.981800873548849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7183 %
Double Excitation Contribution : 21.2817 %
||T1||/||T2|| : 1.9232
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 | 8 | | 0.885161 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.443039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.177447
Printed all double excitations greater than 0.092264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5217 %
Double Excitation Contribution : 78.4783 %
||T1||/||T2|| : 0.5237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.105365 |
| 5 3 | 1 1 | 8 | | -0.447988 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.856026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.092783
Printed all double excitations greater than 0.177176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6865 %
Double Excitation Contribution : 99.3135 %
||T1||/||T2|| : 0.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.040182 |
| 1 7 | 2 1 | 20 | | -0.051968 |
| 1 7 | 3 1 | 21 | | -0.019384 |
| 5 3 | 1 1 | 8 | | -0.031726 |
| 5 3 | 3 1 | 10 | | -0.027693 |
| 5 3 | 5 1 | 12 | | 0.017525 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.692860 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.705195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.016571
Printed all double excitations greater than 0.199312
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.1039477122 2.8285611340
2 0.5229805569 14.2310248682
3 1.1160701987 30.3698149829
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.975905699254241
@@ 7 2 -198.556872854537204
@@ 7 3 -197.963783212709615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5234 %
Double Excitation Contribution (+/-): 0.0939 % / 4.3827 %
||T1||/||T2|| : 4.6194
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 | 8 | | 0.974046 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.198242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195472
Printed all double excitations greater than 0.042316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0919 %
Double Excitation Contribution (+/-): 0.9961 % / 56.9120 %
||T1||/||T2|| : 0.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.187961 |
| 5 3 | 1 1 | 8 | | -0.613788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.730287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.129757
Printed all double excitations greater than 0.152195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6207 %
Double Excitation Contribution (+/-): 0.4192 % / 96.9601 %
||T1||/||T2|| : 0.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.086125 |
| 1 7 | 2 1 | 20 | | -0.107319 |
| 1 7 | 3 1 | 21 | | -0.037064 |
| 5 3 | 3 1 | 10 | | -0.055337 |
| 5 3 | 5 1 | 12 | | 0.036628 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.672280 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.708209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.032377
Printed all double excitations greater than 0.197362
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.2500594569 6.8044639580
2 0.7342666296 19.9804113703
3 1.4056582794 38.2499075074
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.829793954502975
@@ 8 2 -198.345586781849789
@@ 8 3 -197.674195132082616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution : 99.9814 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.007315 |
| 3 6 | 1 1 | 10 | | 0.007315 |
| 6 3 | 1 1 | 6 | | 0.005471 |
| 7 2 | 1 1 | 4 | | -0.005471 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703858 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.002730
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution : 99.9189 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.015794 |
| 3 6 | 1 1 | 10 | | 0.015794 |
| 6 3 | 1 1 | 6 | | 0.011652 |
| 7 2 | 1 1 | 4 | | 0.011652 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.685182 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.685182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.005694
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2499 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 7 | 1 1 | 12 | | 0.678720 |
| 3 6 | 1 1 | 10 | | -0.678729 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.103094 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.103093 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.047625 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.047626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041729
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.2517127590 6.8494525965
2 0.6455553557 17.5664548131
3 1.3607035171 37.0266261992
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.828140652407711
@@ 8 2 -198.434298055726117
@@ 8 3 -197.719149894354985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0735 %
Double Excitation Contribution (+/-): 0.0307 % / 99.8958 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.014474 |
| 3 6 | 1 1 | 10 | | -0.014474 |
| 6 3 | 1 1 | 6 | | 0.010866 |
| 7 2 | 1 1 | 4 | | 0.010867 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.703563 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.703563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.005423
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2820 %
Double Excitation Contribution (+/-): 0.0653 % / 99.6527 %
||T1||/||T2|| : 0.0532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.029214 |
| 3 6 | 1 1 | 10 | | -0.029214 |
| 6 3 | 1 1 | 6 | | 0.021863 |
| 7 2 | 1 1 | 4 | | -0.021863 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.684255 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.684255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.010620
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6068 %
Double Excitation Contribution (+/-): 0.2305 % / 1.1627 %
||T1||/||T2|| : 8.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.673676 |
| 3 6 | 1 1 | 10 | | 0.673682 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.046507 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.046506 |
| 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.024108 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.025406 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.036573 |
| 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.024108 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.025406 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.036572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023607
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0798534114377674
Iter. 1: Coupled cluster CC3 energy : -199.0951440117870561
Iter. 2: Coupled cluster CC3 energy : -199.0938469705904197
Iter. 3: Coupled cluster CC3 energy : -199.0966134345097771
Iter. 4: Coupled cluster CC3 energy : -199.0968012915206486
Iter. 5: Coupled cluster CC3 energy : -199.0967480249759092
Iter. 6: Coupled cluster CC3 energy : -199.0968001632655557
Iter. 7: Coupled cluster CC3 energy : -199.0967755726213113
Iter. 8: Coupled cluster CC3 energy : -199.0967890702364684
Iter. 9: Coupled cluster CC3 energy : -199.0967862142883860
Iter. 10: Coupled cluster CC3 energy : -199.0967862670022441
Iter. 11: Coupled cluster CC3 energy : -199.0967855846406280
Iter. 12: Coupled cluster CC3 energy : -199.0967858219227935
Iter. 13: Coupled cluster CC3 energy : -199.0967857714203149
Iter. 14: Coupled cluster CC3 energy : -199.0967857404426979
Iter. 15: Coupled cluster CC3 energy : -199.0967857665171437
Iter. 16: Coupled cluster CC3 energy : -199.0967858053672614
Iter. 17: Coupled cluster CC3 energy : -199.0967858097789644
CC3 energy converged to within 0.10D-07 is -199.096785809779
Final 2-norm of the CC vector function: 3.12447655D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0798534114
Total CC3 energy: -199.0967858098
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.648862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1391409405 3.7862175924
2 0.1435184791 3.9053364762
3 0.5501530596 14.9704262797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.957644869236333
@@ 1 2 -198.953267330670570
@@ 1 3 -198.546632750154998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006584 |
| 3 3 | 1 1 | 18 | | 0.006584 |
| 6 6 | 1 1 | 32 | | 0.008442 |
| 6 6 | 2 1 | 33 | | 0.003774 |
| 7 7 | 1 1 | 34 | | -0.008442 |
| 7 7 | 2 1 | 35 | | -0.003774 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.573608 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.573608 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.402549 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.402549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003271
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0513 %
Double Excitation Contribution : 99.9487 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.006821 |
| 3 3 | 1 1 | 18 | | 0.006821 |
| 5 5 | 1 2 | 26 | | 0.015143 |
| 6 6 | 1 1 | 32 | | -0.008556 |
| 7 7 | 1 1 | 34 | | -0.008556 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.561028 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.561028 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.419341 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.419341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004531
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8611 %
Double Excitation Contribution : 92.1389 %
||T1||/||T2|| : 0.2921
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 | | -0.120468 |
| 5 5 | 1 2 | 26 | | 0.247046 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.223174 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.223174 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.745952 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.328463 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.328463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.056075
Printed all double excitations greater than 0.191978
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141266 3.844056
2 0.145583 3.961505
3 0.553289 15.055766
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.553289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141201 3.842266
2 0.145518 3.959754
3 0.553196 15.053241
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.543589381567273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006623 |
| 3 3 | 1 1 | 18 | | 0.006623 |
| 6 6 | 1 1 | 32 | | 0.008484 |
| 6 6 | 2 1 | 33 | | 0.003769 |
| 7 7 | 1 1 | 34 | | -0.008484 |
| 7 7 | 2 1 | 35 | | -0.003769 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.573013 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.573013 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.403385 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.403385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003286
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0515 %
Double Excitation Contribution : 99.9485 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.006854 |
| 3 3 | 1 1 | 18 | | 0.006854 |
| 5 5 | 1 2 | 26 | | 0.015145 |
| 6 6 | 1 1 | 32 | | -0.008584 |
| 7 7 | 1 1 | 34 | | -0.008584 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.560689 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.560689 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.419794 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.419794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004539
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0282 %
Double Excitation Contribution : 91.9718 %
||T1||/||T2|| : 0.2954
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 | | -0.122183 |
| 5 5 | 1 2 | 26 | | 0.249492 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.218366 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.218366 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.753573 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.321688 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.321688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.056668
Printed all double excitations greater than 0.191804
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= 0.145518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149127 4.057949
2 0.153243 4.169952
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= 0.153243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148989 4.054192
2 0.153108 4.166279
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= 0.153108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148991 4.054258
2 0.153110 4.166343
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.943675523064712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006734 |
| 3 3 | 1 1 | 18 | | 0.006734 |
| 6 6 | 1 1 | 32 | | 0.008584 |
| 6 6 | 2 1 | 33 | | 0.003754 |
| 7 7 | 1 1 | 34 | | -0.008584 |
| 7 7 | 2 1 | 35 | | -0.003754 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.571015 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.571015 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.406180 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.406180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.003324
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.006971 |
| 3 3 | 1 1 | 18 | | 0.006971 |
| 5 5 | 1 2 | 26 | | 0.015196 |
| 6 6 | 1 1 | 32 | | -0.008682 |
| 7 7 | 1 1 | 34 | | -0.008682 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.559518 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.559518 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.421351 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.421351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004575
Printed all double excitations greater than 0.199948
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149065 4.056261
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.947720948380720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.006734 |
| 3 3 | 1 1 | 18 | | 0.006734 |
| 6 6 | 1 1 | 32 | | 0.008584 |
| 6 6 | 2 1 | 33 | | 0.003754 |
| 7 7 | 1 1 | 34 | | -0.008584 |
| 7 7 | 2 1 | 35 | | -0.003754 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.571015 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.571015 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.406180 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.406180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.003324
Printed all double excitations greater than 0.199972
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.381098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8389289544 22.8284181020
2 1.2650610012 34.4240609521
3 1.3246875463 36.0465817811
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.257856855418481
@@ 1 2 -197.831724808601422
@@ 1 3 -197.772098263456087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4948 %
Double Excitation Contribution (+/-): 0.1076 % / 3.3976 %
||T1||/||T2|| : 5.2468
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 | | 0.976072 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.157398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196464
Printed all double excitations greater than 0.037444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1289 %
Double Excitation Contribution (+/-): 1.4011 % / 66.4701 %
||T1||/||T2|| : 0.6880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.157798 |
| 2 2 | 1 1 | 16 | | 0.141408 |
| 3 3 | 1 1 | 18 | | 0.141408 |
| 5 5 | 1 2 | 26 | | 0.459466 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.790129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.113365
Printed all double excitations greater than 0.164768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7121 %
Double Excitation Contribution (+/-): 0.2342 % / 3.0536 %
||T1||/||T2|| : 5.4235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.592399 |
| 3 3 | 1 1 | 18 | | 0.592399 |
| 6 6 | 1 1 | 32 | | 0.337494 |
| 7 7 | 1 1 | 34 | | 0.337494 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.071047 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.071047 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.101022 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.046241 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.046241 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.039603 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.039603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036265
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= 1.324688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839126 22.833775
2 1.266669 34.467824
3 1.324873 36.051636
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= 1.324873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839125 22.833765
2 1.266664 34.467692
3 1.324873 36.051631
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.771912714487712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5097 %
Double Excitation Contribution (+/-): 0.1076 % / 3.3827 %
||T1||/||T2|| : 5.2584
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 | | 0.976143 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.156976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196479
Printed all double excitations greater than 0.037365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2479 %
Double Excitation Contribution (+/-): 1.3979 % / 66.3541 %
||T1||/||T2|| : 0.6899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.158023 |
| 2 2 | 1 1 | 16 | | 0.144205 |
| 3 3 | 1 1 | 18 | | 0.144205 |
| 5 5 | 1 2 | 26 | | 0.458073 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.789167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.113575
Printed all double excitations greater than 0.164623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6882 %
Double Excitation Contribution (+/-): 0.2332 % / 3.0786 %
||T1||/||T2|| : 5.4033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.592188 |
| 3 3 | 1 1 | 18 | | 0.592188 |
| 6 6 | 1 1 | 32 | | 0.337390 |
| 7 7 | 1 1 | 34 | | 0.337390 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.070300 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.070300 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.103706 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.045968 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.045968 |
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.039208 |
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.039208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036397
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= 1.266664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839324 22.839163
2 1.268268 34.511337
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= 1.268268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839320 22.839069
2 1.268227 34.510204
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.828559103592795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5242 %
Double Excitation Contribution (+/-): 0.1076 % / 3.3682 %
||T1||/||T2|| : 5.2697
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 | | 0.976213 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.156567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3788 %
Double Excitation Contribution (+/-): 1.3941 % / 66.2271 %
||T1||/||T2|| : 0.6920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.158224 |
| 2 2 | 1 1 | 16 | | 0.147150 |
| 3 3 | 1 1 | 18 | | 0.147150 |
| 5 5 | 1 2 | 26 | | 0.456626 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.788116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.113805
Printed all double excitations greater than 0.164464
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840636 22.874866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840635 22.874838
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.256150949766806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6188 %
Double Excitation Contribution (+/-): 0.1076 % / 3.2735 %
||T1||/||T2|| : 5.3456
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 | | 0.976668 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.153849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036776
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.113190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0657184489 1.7882899624
2 0.5396895219 14.6856989332
3 0.9955091623 27.0891823002
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.031067360891086
@@ 2 2 -198.557096287928346
@@ 2 3 -198.101276647466563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9089 %
Double Excitation Contribution : 21.0911 %
||T1||/||T2|| : 1.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.886067 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.440476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177661
Printed all double excitations greater than 0.091850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0976 %
Double Excitation Contribution : 81.9024 %
||T1||/||T2|| : 0.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.090729 |
| 5 6 | 1 1 | 17 | | -0.413213 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.879853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.085082
Printed all double excitations greater than 0.181000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5158 %
Double Excitation Contribution : 99.4842 %
||T1||/||T2|| : 0.0720
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 | | 0.028582 |
| 1 2 | 2 1 | 8 | | -0.039717 |
| 5 6 | 1 1 | 17 | | -0.036472 |
| 5 6 | 3 1 | 19 | | -0.028990 |
| 5 6 | 5 1 | 21 | | 0.017550 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.778685 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.605697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014364
Printed all double excitations greater than 0.199484
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.995509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066309 1.804368
2 0.543570 14.791299
3 0.998347 27.166417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.998347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066296 1.803993
2 0.543481 14.788868
3 0.998281 27.164617
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.098504476279345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1341 %
Double Excitation Contribution : 20.8659 %
||T1||/||T2|| : 1.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.887335 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.437957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177915
Printed all double excitations greater than 0.091358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0091 %
Double Excitation Contribution : 81.9909 %
||T1||/||T2|| : 0.4687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.091166 |
| 5 6 | 1 1 | 17 | | -0.411984 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.880007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.084874
Printed all double excitations greater than 0.181098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5209 %
Double Excitation Contribution : 99.4791 %
||T1||/||T2|| : 0.0724
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 | | 0.028689 |
| 1 2 | 2 1 | 8 | | -0.039963 |
| 5 6 | 1 1 | 17 | | -0.036719 |
| 5 6 | 3 1 | 19 | | -0.029055 |
| 5 6 | 5 1 | 21 | | 0.017592 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.778172 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.606212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.014434
Printed all double excitations greater than 0.199478
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= 0.543481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068336 1.859518
2 0.556098 15.132200
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= 0.556098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068283 1.858070
2 0.555794 15.123924
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= 0.555794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068284 1.858104
2 0.555802 15.124131
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.540984192338613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8545 %
Double Excitation Contribution : 20.1455 %
||T1||/||T2|| : 1.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.891374 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.429796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.178723
Printed all double excitations greater than 0.089767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6967 %
Double Excitation Contribution : 82.3033 %
||T1||/||T2|| : 0.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.092576 |
| 5 6 | 1 1 | 17 | | -0.407656 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.880714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.084135
Printed all double excitations greater than 0.181442
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070122 1.908106
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070115 1.907938
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.026670394508301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4586 %
Double Excitation Contribution : 19.5414 %
||T1||/||T2|| : 2.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.894747 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.422828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.179397
Printed all double excitations greater than 0.088411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.080433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0422877261 1.1507075613
2 0.4577763475 12.4567280751
3 0.9600104938 26.1232143922
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.054498083716453
@@ 2 2 -198.639009462238960
@@ 2 3 -198.136775315985830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5836 %
Double Excitation Contribution (+/-): 0.1036 % / 4.3128 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.974033 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.194396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2653 %
Double Excitation Contribution (+/-): 1.1757 % / 63.5590 %
||T1||/||T2|| : 0.7381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.158670 |
| 5 6 | 1 1 | 17 | | 0.567452 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.779433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.118769
Printed all double excitations greater than 0.160916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4558 %
Double Excitation Contribution (+/-): 0.3743 % / 98.1699 %
||T1||/||T2|| : 0.1215
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 | | -0.044954 |
| 1 2 | 2 1 | 8 | | 0.057849 |
| 5 6 | 1 1 | 17 | | 0.055733 |
| 5 6 | 3 1 | 19 | | 0.061828 |
| 5 6 | 5 1 | 21 | | -0.038889 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.867027 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.460476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024131
Printed all double excitations greater than 0.198539
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042713 1.162276
2 0.461951 12.570332
3 0.963152 26.208711
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.963152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042703 1.162012
2 0.461845 12.567454
3 0.963073 26.206539
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.133713179010130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6404 %
Double Excitation Contribution (+/-): 0.1037 % / 4.2559 %
||T1||/||T2|| : 4.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.974322 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.192977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1790 %
Double Excitation Contribution (+/-): 1.1818 % / 63.6392 %
||T1||/||T2|| : 0.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.159716 |
| 5 6 | 1 1 | 17 | | 0.566267 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.779626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.118624
Printed all double excitations greater than 0.161023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4710 %
Double Excitation Contribution (+/-): 0.3750 % / 98.1540 %
||T1||/||T2|| : 0.1222
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 | | -0.045135 |
| 1 2 | 2 1 | 8 | | 0.058549 |
| 5 6 | 1 1 | 17 | | 0.056114 |
| 5 6 | 3 1 | 19 | | 0.061918 |
| 5 6 | 5 1 | 21 | | -0.038939 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.865299 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.463423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024257
Printed all double excitations greater than 0.198524
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= 0.461845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044290 1.205189
2 0.476301 12.960814
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= 0.476301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044250 1.204114
2 0.475939 12.950951
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= 0.475939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044251 1.204132
2 0.475947 12.951189
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.620838361892652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8307 %
Double Excitation Contribution (+/-): 0.1041 % / 4.0653 %
||T1||/||T2|| : 4.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.975288 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.188147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8015 %
Double Excitation Contribution (+/-): 1.2021 % / 63.9964 %
||T1||/||T2|| : 0.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.163353 |
| 5 6 | 1 1 | 17 | | 0.561431 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.780837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.117986
Printed all double excitations greater than 0.161491
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045418 1.235877
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045417 1.235868
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.051368478377526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9571 %
Double Excitation Contribution (+/-): 0.1044 % / 3.9385 %
||T1||/||T2|| : 4.8719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.975931 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.184862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040214
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.113190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0657184489 1.7882899624
2 0.5396895219 14.6856989332
3 0.9955091623 27.0891823002
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.031067360891086
@@ 3 2 -198.557096287928346
@@ 3 3 -198.101276647466563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9089 %
Double Excitation Contribution : 21.0911 %
||T1||/||T2|| : 1.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.886067 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.440476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177661
Printed all double excitations greater than 0.091850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0976 %
Double Excitation Contribution : 81.9024 %
||T1||/||T2|| : 0.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.090729 |
| 5 7 | 1 1 | 18 | | -0.413213 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.879853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.085082
Printed all double excitations greater than 0.181000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5158 %
Double Excitation Contribution : 99.4842 %
||T1||/||T2|| : 0.0720
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 | | 0.028582 |
| 1 3 | 2 1 | 9 | | -0.039717 |
| 5 7 | 1 1 | 18 | | -0.036472 |
| 5 7 | 3 1 | 20 | | -0.028990 |
| 5 7 | 5 1 | 22 | | 0.017550 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.778685 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.605697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.014364
Printed all double excitations greater than 0.199484
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.995509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066309 1.804368
2 0.543570 14.791299
3 0.998347 27.166417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.998347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066296 1.803993
2 0.543481 14.788868
3 0.998281 27.164617
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.098504476279345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1341 %
Double Excitation Contribution : 20.8659 %
||T1||/||T2|| : 1.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.887335 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.437957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.177915
Printed all double excitations greater than 0.091358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0091 %
Double Excitation Contribution : 81.9909 %
||T1||/||T2|| : 0.4687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.091166 |
| 5 7 | 1 1 | 18 | | -0.411984 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.880007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.084874
Printed all double excitations greater than 0.181098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5209 %
Double Excitation Contribution : 99.4791 %
||T1||/||T2|| : 0.0724
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 | | 0.028689 |
| 1 3 | 2 1 | 9 | | -0.039963 |
| 5 7 | 1 1 | 18 | | -0.036719 |
| 5 7 | 3 1 | 20 | | -0.029055 |
| 5 7 | 5 1 | 22 | | 0.017592 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.778172 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.606212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.014434
Printed all double excitations greater than 0.199478
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= 0.543481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068336 1.859518
2 0.556098 15.132200
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= 0.556098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068283 1.858070
2 0.555794 15.123924
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= 0.555794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068284 1.858104
2 0.555802 15.124131
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.540984192338613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8545 %
Double Excitation Contribution : 20.1455 %
||T1||/||T2|| : 1.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.891374 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.429796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.178723
Printed all double excitations greater than 0.089767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6967 %
Double Excitation Contribution : 82.3033 %
||T1||/||T2|| : 0.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.092576 |
| 5 7 | 1 1 | 18 | | -0.407656 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.880714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.084135
Printed all double excitations greater than 0.181442
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070122 1.908106
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070115 1.907938
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.026670394508301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4586 %
Double Excitation Contribution : 19.5414 %
||T1||/||T2|| : 2.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.894747 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.422828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.179397
Printed all double excitations greater than 0.088411
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.080433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0422877261 1.1507075613
2 0.4577763475 12.4567280751
3 0.9600104938 26.1232143922
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.054498083716453
@@ 3 2 -198.639009462238960
@@ 3 3 -198.136775315985830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5836 %
Double Excitation Contribution (+/-): 0.1036 % / 4.3128 %
||T1||/||T2|| : 4.6522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.974033 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.194396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2653 %
Double Excitation Contribution (+/-): 1.1757 % / 63.5590 %
||T1||/||T2|| : 0.7381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.158670 |
| 5 7 | 1 1 | 18 | | 0.567452 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.779433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.118769
Printed all double excitations greater than 0.160916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4558 %
Double Excitation Contribution (+/-): 0.3743 % / 98.1699 %
||T1||/||T2|| : 0.1215
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 | | -0.044954 |
| 1 3 | 2 1 | 9 | | 0.057849 |
| 5 7 | 1 1 | 18 | | 0.055733 |
| 5 7 | 3 1 | 20 | | 0.061828 |
| 5 7 | 5 1 | 22 | | -0.038889 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.867027 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.460476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024131
Printed all double excitations greater than 0.198539
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042713 1.162276
2 0.461951 12.570332
3 0.963152 26.208711
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.963152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042703 1.162012
2 0.461845 12.567454
3 0.963073 26.206539
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.133713179010130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6404 %
Double Excitation Contribution (+/-): 0.1037 % / 4.2559 %
||T1||/||T2|| : 4.6838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.974322 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.192977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1790 %
Double Excitation Contribution (+/-): 1.1818 % / 63.6392 %
||T1||/||T2|| : 0.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.159716 |
| 5 7 | 1 1 | 18 | | 0.566267 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.779626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.118624
Printed all double excitations greater than 0.161023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4710 %
Double Excitation Contribution (+/-): 0.3750 % / 98.1540 %
||T1||/||T2|| : 0.1222
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 | | -0.045135 |
| 1 3 | 2 1 | 9 | | 0.058549 |
| 5 7 | 1 1 | 18 | | 0.056114 |
| 5 7 | 3 1 | 20 | | 0.061918 |
| 5 7 | 5 1 | 22 | | -0.038939 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.865299 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.463423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.024257
Printed all double excitations greater than 0.198524
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= 0.461845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044290 1.205189
2 0.476301 12.960814
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= 0.476301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044250 1.204114
2 0.475939 12.950951
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= 0.475939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044251 1.204132
2 0.475947 12.951189
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.620838361892652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8307 %
Double Excitation Contribution (+/-): 0.1041 % / 4.0653 %
||T1||/||T2|| : 4.7942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.975288 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.188147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8015 %
Double Excitation Contribution (+/-): 1.2021 % / 63.9964 %
||T1||/||T2|| : 0.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.163353 |
| 5 7 | 1 1 | 18 | | 0.561431 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.780837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.117986
Printed all double excitations greater than 0.161491
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045418 1.235877
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045417 1.235868
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.051368478377555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9571 %
Double Excitation Contribution (+/-): 0.1044 % / 3.9385 %
||T1||/||T2|| : 4.8719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.975931 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.184862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.195915
Printed all double excitations greater than 0.040214
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.460454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1172563214 3.1907068122
2 0.4882785730 13.2867358507
3 1.4522762730 39.5184476423
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.979529488397702
@@ 4 2 -198.608507236803433
@@ 4 3 -197.644509536828679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0125 %
Double Excitation Contribution : 99.9875 %
||T1||/||T2|| : 0.0112
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 | | -0.004406 |
| 3 2 | 1 1 | 4 | | -0.004406 |
| 6 7 | 1 1 | 12 | | 0.005753 |
| 6 7 | 2 1 | 13 | | 0.002723 |
| 7 6 | 1 1 | 10 | | 0.005753 |
| 7 6 | 2 1 | 11 | | 0.002723 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.825876 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.555030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002232
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
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 | | 0.008269 |
| 2 3 | 2 1 | 7 | | 0.003290 |
| 3 2 | 1 1 | 4 | | 0.008269 |
| 3 2 | 2 1 | 5 | | 0.003290 |
| 6 7 | 1 1 | 12 | | 0.005410 |
| 7 6 | 1 1 | 10 | | 0.005410 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.550028 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.820586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.003014
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4799 %
Double Excitation Contribution : 9.5201 %
||T1||/||T2|| : 3.0829
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 | | 0.646431 |
| 3 2 | 1 1 | 4 | | -0.646431 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.103814 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.103814 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.164333 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.164333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190242
Printed all double excitations greater than 0.061709
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= 1.452276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117529 3.198120
2 0.489141 13.310208
3 1.452302 39.519153
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.644483613585521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0125 %
Double Excitation Contribution : 99.9875 %
||T1||/||T2|| : 0.0112
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 | | -0.004409 |
| 3 2 | 1 1 | 4 | | -0.004409 |
| 6 7 | 1 1 | 12 | | 0.005757 |
| 6 7 | 2 1 | 13 | | 0.002723 |
| 7 6 | 1 1 | 10 | | 0.005757 |
| 7 6 | 2 1 | 11 | | 0.002723 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.825696 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.555296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002233
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0228 %
Double Excitation Contribution : 99.9772 %
||T1||/||T2|| : 0.0151
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 | | 0.008291 |
| 2 3 | 2 1 | 7 | | 0.003291 |
| 3 2 | 1 1 | 4 | | 0.008291 |
| 3 2 | 2 1 | 5 | | 0.003291 |
| 6 7 | 1 1 | 12 | | 0.005428 |
| 7 6 | 1 1 | 10 | | 0.005428 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.550257 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.820371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.003022
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4981 %
Double Excitation Contribution : 9.5019 %
||T1||/||T2|| : 3.0861
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 | | 0.646474 |
| 3 2 | 1 1 | 4 | | -0.646473 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.103756 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.103756 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.164125 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.164125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190261
Printed all double excitations greater than 0.061650
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142535 3.878588
2 0.559877 15.235023
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141061 3.838457
2 0.556132 15.133122
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141140 3.840613
2 0.556334 15.138628
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141136 3.840496
2 0.556323 15.138328
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.540462459468358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0136 %
Double Excitation Contribution : 99.9864 %
||T1||/||T2|| : 0.0116
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 | | -0.004694 |
| 3 2 | 1 1 | 4 | | -0.004694 |
| 6 7 | 1 1 | 12 | | 0.006009 |
| 6 7 | 2 1 | 13 | | 0.002674 |
| 7 6 | 1 1 | 10 | | 0.006009 |
| 7 6 | 2 1 | 11 | | 0.002674 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.813653 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.572687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002328
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
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 | | 0.010131 |
| 3 2 | 1 1 | 4 | | 0.010131 |
| 6 7 | 1 1 | 12 | | 0.006962 |
| 7 6 | 1 1 | 10 | | 0.006962 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.564493 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.805403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003666
Printed all double excitations greater than 0.199966
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149205 4.060072
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149060 4.056128
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149063 4.056199
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.947723228873770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0139 %
Double Excitation Contribution : 99.9861 %
||T1||/||T2|| : 0.0118
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 | | -0.004782 |
| 3 2 | 1 1 | 4 | | -0.004782 |
| 6 7 | 1 1 | 12 | | 0.006095 |
| 6 7 | 2 1 | 13 | | 0.002665 |
| 7 6 | 1 1 | 10 | | 0.006095 |
| 7 6 | 2 1 | 11 | | 0.002665 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.810749 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.576764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002360
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.407684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1106706868 3.0115025797
2 0.4016700899 10.9299991411
3 1.3976592031 38.0322415706
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.986115122964151
@@ 4 2 -198.695115719910348
@@ 4 3 -197.699126606663697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution (+/-): 0.0353 % / 99.9162 %
||T1||/||T2|| : 0.0220
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 | | 0.007812 |
| 3 2 | 1 1 | 4 | | -0.007812 |
| 6 7 | 1 1 | 12 | | -0.011901 |
| 6 7 | 2 1 | 13 | | -0.005743 |
| 7 6 | 1 1 | 10 | | 0.011901 |
| 7 6 | 2 1 | 11 | | 0.005743 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.864442 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.491668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004406
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution (+/-): 0.0607 % / 99.8601 %
||T1||/||T2|| : 0.0282
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 | | -0.016074 |
| 2 3 | 2 1 | 7 | | -0.006611 |
| 3 2 | 1 1 | 4 | | 0.016074 |
| 3 2 | 2 1 | 5 | | 0.006611 |
| 6 7 | 1 1 | 12 | | -0.008853 |
| 7 6 | 1 1 | 10 | | 0.008853 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.486161 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.859887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.005630
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5357 %
Double Excitation Contribution (+/-): 0.2301 % / 3.2342 %
||T1||/||T2|| : 5.2788
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 | | 0.632871 |
| 3 2 | 1 1 | 4 | | 0.632871 |
| 6 7 | 1 1 | 12 | | 0.286389 |
| 7 6 | 1 1 | 10 | | 0.286389 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.091925 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.091925 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.046654 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.046654 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.062083 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.062083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196505
Printed all double excitations greater than 0.037225
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= 1.397659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111031 3.021313
2 0.402704 10.958134
3 1.397681 38.032827
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.699105084158759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0486 %
Double Excitation Contribution (+/-): 0.0353 % / 99.9161 %
||T1||/||T2|| : 0.0221
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 | | 0.007823 |
| 3 2 | 1 1 | 4 | | -0.007823 |
| 6 7 | 1 1 | 12 | | -0.011912 |
| 6 7 | 2 1 | 13 | | -0.005741 |
| 7 6 | 1 1 | 10 | | 0.011912 |
| 7 6 | 2 1 | 11 | | 0.005741 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.864075 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.492311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004410
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0797 %
Double Excitation Contribution (+/-): 0.0607 % / 99.8596 %
||T1||/||T2|| : 0.0282
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 | | -0.016120 |
| 2 3 | 2 1 | 7 | | -0.006613 |
| 3 2 | 1 1 | 4 | | 0.016120 |
| 3 2 | 2 1 | 5 | | 0.006613 |
| 6 7 | 1 1 | 12 | | -0.008899 |
| 7 6 | 1 1 | 10 | | 0.008899 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.486761 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.859476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.005647
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5378 %
Double Excitation Contribution (+/-): 0.2297 % / 3.2326 %
||T1||/||T2|| : 5.2804
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 | | 0.632903 |
| 3 2 | 1 1 | 4 | | 0.632903 |
| 6 7 | 1 1 | 12 | | 0.286336 |
| 7 6 | 1 1 | 10 | | 0.286336 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.091910 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.091910 |
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.046652 |
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.046652 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.062048 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.062048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196507
Printed all double excitations greater than 0.037214
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138000 3.755159
2 0.474278 12.905749
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136479 3.713785
2 0.470566 12.804759
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136559 3.715961
2 0.470762 12.810095
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136555 3.715846
2 0.470752 12.809811
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.626033887627727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0531 %
Double Excitation Contribution (+/-): 0.0339 % / 99.9129 %
||T1||/||T2|| : 0.0231
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 | | 0.008450 |
| 3 2 | 1 1 | 4 | | -0.008450 |
| 6 7 | 1 1 | 12 | | -0.012443 |
| 6 7 | 2 1 | 13 | | -0.005592 |
| 7 6 | 1 1 | 10 | | 0.012443 |
| 7 6 | 2 1 | 11 | | 0.005592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.843596 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.526474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.004610
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1181 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8202 %
||T1||/||T2|| : 0.0344
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 | | -0.019526 |
| 3 2 | 1 1 | 4 | | 0.019526 |
| 6 7 | 1 1 | 12 | | -0.012066 |
| 7 6 | 1 1 | 10 | | 0.012066 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.517730 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.835904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.006873
Printed all double excitations greater than 0.199882
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143266 3.898460
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143141 3.895052
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143143 3.895116
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.953642932958417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0542 %
Double Excitation Contribution (+/-): 0.0336 % / 99.9121 %
||T1||/||T2|| : 0.0233
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 | | 0.008592 |
| 3 2 | 1 1 | 4 | | -0.008592 |
| 6 7 | 1 1 | 12 | | -0.012570 |
| 6 7 | 2 1 | 13 | | -0.005563 |
| 7 6 | 1 1 | 10 | | 0.012570 |
| 7 6 | 2 1 | 11 | | 0.005563 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.839732 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.532588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.004657
Printed all double excitations greater than 0.199946
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 0.776925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4653057382 12.6616132163
2 0.5300576473 14.4236022952
3 0.6066634183 16.5081513623
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.631480071612827
@@ 5 2 -198.566728162439773
@@ 5 3 -198.490122391450569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5498 %
Double Excitation Contribution : 13.4502 %
||T1||/||T2|| : 2.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.910648 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.106126 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.086311 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.222108 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.222108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.186064
Printed all double excitations greater than 0.073349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution : 99.9689 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.009213 |
| 3 7 | 1 1 | 35 | | -0.009213 |
| 6 2 | 1 1 | 19 | | 0.007339 |
| 7 3 | 1 1 | 21 | | -0.007339 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695813 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.003529
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3633 %
Double Excitation Contribution : 89.6367 %
||T1||/||T2|| : 0.3400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.126444 |
| 5 1 | 1 3 | 13 | | -0.291948 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.643998 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.643998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.064384
Printed all double excitations greater than 0.189353
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= 0.606663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468802 12.756739
2 0.540282 14.701814
3 0.615229 16.741238
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= 0.615229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468639 12.752307
2 0.539794 14.688529
3 0.614819 16.730089
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= 0.614819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468646 12.752510
2 0.539817 14.689171
3 0.614839 16.730626
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.481946581950893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1287 %
Double Excitation Contribution : 12.8713 %
||T1||/||T2|| : 2.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.913289 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.107925 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.087991 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.214607 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.214607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186685
Printed all double excitations greater than 0.071753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0329 %
Double Excitation Contribution : 99.9671 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.009510 |
| 3 7 | 1 1 | 35 | | -0.009510 |
| 6 2 | 1 1 | 19 | | 0.007538 |
| 7 3 | 1 1 | 21 | | -0.007538 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695354 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.003626
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6524 %
Double Excitation Contribution : 90.3476 %
||T1||/||T2|| : 0.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.128626 |
| 5 1 | 1 3 | 13 | | -0.278858 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.646383 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.646383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.062137
Printed all double excitations greater than 0.190103
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= 0.539817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470049 12.790680
2 0.544003 14.803075
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= 0.544003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469973 12.788606
2 0.543774 14.796855
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= 0.543774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469977 12.788713
2 0.543787 14.797198
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.552998783775251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3588 %
Double Excitation Contribution : 12.6412 %
||T1||/||T2|| : 2.6288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.914332 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.108638 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.088644 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.211551 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.211551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.186932
Printed all double excitations greater than 0.071109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.009633 |
| 3 7 | 1 1 | 35 | | -0.009633 |
| 6 2 | 1 1 | 19 | | 0.007615 |
| 7 3 | 1 1 | 21 | | -0.007615 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695165 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003665
Printed all double excitations greater than 0.199966
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471286 12.824334
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471264 12.823756
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.625521447701345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5585 %
Double Excitation Contribution : 12.4415 %
||T1||/||T2|| : 2.6528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.915213 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.109288 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.089285 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.208831 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.208831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.187145
Printed all double excitations greater than 0.070545
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 0.942091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0944813802 2.5709691377
2 0.1462182051 3.9787997586
3 0.9332730494 25.3956515188
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.002304429564560
@@ 5 2 -198.950567604638508
@@ 5 3 -198.163512760423146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5270 %
Double Excitation Contribution (+/-): 0.0849 % / 0.3881 %
||T1||/||T2|| : 14.5052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014640 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.013784 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.021199 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.013756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3243 %
Double Excitation Contribution (+/-): 0.0342 % / 98.6415 %
||T1||/||T2|| : 0.1158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.112045 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699017 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.023016
Printed all double excitations greater than 0.198671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1879 %
Double Excitation Contribution (+/-): 0.0954 % / 6.7167 %
||T1||/||T2|| : 3.6986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.958388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.241352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193068
Printed all double excitations greater than 0.052200
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= 0.933273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094491 2.571241
2 0.146424 3.984402
3 0.933306 25.396552
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.163479659189392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5277 %
Double Excitation Contribution (+/-): 0.0849 % / 0.3874 %
||T1||/||T2|| : 14.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993597 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014640 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.013784 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.021117 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3152 %
Double Excitation Contribution (+/-): 0.0342 % / 98.6507 %
||T1||/||T2|| : 0.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.111637 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699050 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.022936
Printed all double excitations greater than 0.198680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1905 %
Double Excitation Contribution (+/-): 0.0954 % / 6.7141 %
||T1||/||T2|| : 3.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.958402 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.241303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.193071
Printed all double excitations greater than 0.052190
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= 0.146424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095280 2.592698
2 0.162104 4.411085
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= 0.162104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095268 2.592372
2 0.161836 4.403770
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= 0.161836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095268 2.592377
2 0.161840 4.403895
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.934945638249303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5654 %
Double Excitation Contribution (+/-): 0.0846 % / 0.3500 %
||T1||/||T2|| : 15.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014596 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.013715 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.016289 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.016289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8415 %
Double Excitation Contribution (+/-): 0.0332 % / 99.1253 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | -0.087811 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700735 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.018347
Printed all double excitations greater than 0.199157
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.095268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095317 2.593704
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.001468946020452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5654 %
Double Excitation Contribution (+/-): 0.0846 % / 0.3500 %
||T1||/||T2|| : 15.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.993767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014596 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.013715 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.016289 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.016289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.013186
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.098053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0958676935 2.6086926423
2 0.5045229294 13.7287672745
3 0.9842411867 26.7825650862
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.000918116236818
@@ 6 2 -198.592262880383288
@@ 6 3 -198.112544623092191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0940 %
Double Excitation Contribution : 32.9060 %
||T1||/||T2|| : 1.4279
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 | 7 | | 0.817106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.558768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.163822
Printed all double excitations greater than 0.114727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4217 %
Double Excitation Contribution : 70.5783 %
||T1||/||T2|| : 0.6457
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 | 7 | | -0.532103 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.814913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.108484
Printed all double excitations greater than 0.168022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5098 %
Double Excitation Contribution : 99.4902 %
||T1||/||T2|| : 0.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.033014 |
| 1 6 | 2 1 | 19 | | -0.043107 |
| 1 6 | 3 1 | 20 | | -0.016897 |
| 5 2 | 1 1 | 7 | | -0.031008 |
| 5 2 | 3 1 | 9 | | -0.024245 |
| 5 2 | 5 1 | 11 | | 0.015510 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.688997 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.710782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014280
Printed all double excitations greater than 0.199490
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= 0.984241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096751 2.632717
2 0.508028 13.824140
3 0.986886 26.854533
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= 0.986886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096730 2.632169
2 0.507948 13.821958
3 0.986826 26.852904
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.109959706179040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4928 %
Double Excitation Contribution : 32.5072 %
||T1||/||T2|| : 1.4409
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 | 7 | | 0.819540 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.555217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.164308
Printed all double excitations greater than 0.114030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2158 %
Double Excitation Contribution : 70.7842 %
||T1||/||T2|| : 0.6425
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 | 7 | | -0.530044 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.815859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108103
Printed all double excitations greater than 0.168267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5150 %
Double Excitation Contribution : 99.4850 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.033183 |
| 1 6 | 2 1 | 19 | | -0.043321 |
| 1 6 | 3 1 | 20 | | -0.016944 |
| 5 2 | 1 1 | 7 | | -0.031289 |
| 5 2 | 3 1 | 9 | | -0.024295 |
| 5 2 | 5 1 | 11 | | 0.015548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.689196 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.710518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014353
Printed all double excitations greater than 0.199484
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= 0.507948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099977 2.720511
2 0.520302 14.158150
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= 0.520302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099900 2.718415
2 0.520027 14.150646
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= 0.520027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099902 2.718461
2 0.520033 14.150819
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.576752747415810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8623 %
Double Excitation Contribution : 31.1377 %
||T1||/||T2|| : 1.4871
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 | 7 | | 0.827844 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.542835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.165967
Printed all double excitations greater than 0.111602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4685 %
Double Excitation Contribution : 71.5315 %
||T1||/||T2|| : 0.6309
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 | 7 | | -0.522536 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.819390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.106712
Printed all double excitations greater than 0.169153
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102265 2.782779
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102253 2.782447
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.994532751342234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7997 %
Double Excitation Contribution : 30.2003 %
||T1||/||T2|| : 1.5203
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 | 7 | | 0.833479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.534195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.167092
Printed all double excitations greater than 0.109910
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.116070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0912541883 2.4831527775
2 0.4079241512 11.1001808060
3 0.9990369012 27.1851769589
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.005531621518685
@@ 6 2 -198.688861658609625
@@ 6 3 -198.097748908563602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6044 %
Double Excitation Contribution (+/-): 0.0813 % / 8.3143 %
||T1||/||T2|| : 3.3032
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 | 7 | | 0.953972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.279897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1018 %
Double Excitation Contribution (+/-): 0.8244 % / 45.0737 %
||T1||/||T2|| : 1.0857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.153126 |
| 5 2 | 1 1 | 7 | | -0.715313 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.652744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.147108
Printed all double excitations greater than 0.135496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7870 %
Double Excitation Contribution (+/-): 0.4137 % / 97.7993 %
||T1||/||T2|| : 0.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.069864 |
| 1 6 | 2 1 | 19 | | -0.084226 |
| 1 6 | 3 1 | 20 | | -0.031963 |
| 5 2 | 1 1 | 7 | | -0.030216 |
| 5 2 | 3 1 | 9 | | -0.049473 |
| 5 2 | 5 1 | 11 | | 0.032879 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.662605 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.723867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026735
Printed all double excitations greater than 0.198205
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= 0.999037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091954 2.502201
2 0.411957 11.209926
3 1.001809 27.260604
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= 1.001809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091943 2.501902
2 0.411868 11.207497
3 1.001747 27.258912
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.095039212455276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7769 %
Double Excitation Contribution (+/-): 0.0814 % / 8.1417 %
||T1||/||T2|| : 3.3408
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 | 7 | | 0.954874 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.276832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191601
Printed all double excitations greater than 0.057352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8065 %
Double Excitation Contribution (+/-): 0.8310 % / 45.3625 %
||T1||/||T2|| : 1.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.154345 |
| 5 2 | 1 1 | 7 | | -0.712905 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.654635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.146706
Printed all double excitations greater than 0.135932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8057 %
Double Excitation Contribution (+/-): 0.4141 % / 97.7802 %
||T1||/||T2|| : 0.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.070215 |
| 1 6 | 2 1 | 19 | | -0.084820 |
| 1 6 | 3 1 | 20 | | -0.032079 |
| 5 2 | 1 1 | 7 | | -0.030591 |
| 5 2 | 3 1 | 9 | | -0.049552 |
| 5 2 | 5 1 | 11 | | 0.032939 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.663269 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.723091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026876
Printed all double excitations greater than 0.198186
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= 0.411868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094958 2.583947
2 0.428322 11.655236
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= 0.428322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094885 2.581950
2 0.427936 11.644721
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= 0.427936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094886 2.581983
2 0.427945 11.644962
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.668841299260436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4293 %
Double Excitation Contribution (+/-): 0.0819 % / 7.4888 %
||T1||/||T2|| : 3.4941
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 | 7 | | 0.958272 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.264910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192280
Printed all double excitations greater than 0.055030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5488 %
Double Excitation Contribution (+/-): 0.8564 % / 46.5948 %
||T1||/||T2|| : 1.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | -0.159202 |
| 5 2 | 1 1 | 7 | | -0.702635 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.662748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.144981
Printed all double excitations greater than 0.137770
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096301 2.620492
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096301 2.620496
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.000484353221538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7015 %
Double Excitation Contribution (+/-): 0.0822 % / 7.2163 %
||T1||/||T2|| : 3.5639
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 | 7 | | 0.959685 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.259773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192563
Printed all double excitations greater than 0.054032
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.098053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0958676935 2.6086926423
2 0.5045229294 13.7287672745
3 0.9842411867 26.7825650862
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.000918116236818
@@ 7 2 -198.592262880383259
@@ 7 3 -198.112544623092191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0940 %
Double Excitation Contribution : 32.9060 %
||T1||/||T2|| : 1.4279
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 | 8 | | 0.817106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.558768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.163822
Printed all double excitations greater than 0.114727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4217 %
Double Excitation Contribution : 70.5783 %
||T1||/||T2|| : 0.6457
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 | 8 | | -0.532103 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.814913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.108484
Printed all double excitations greater than 0.168022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5098 %
Double Excitation Contribution : 99.4902 %
||T1||/||T2|| : 0.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.033014 |
| 1 7 | 2 1 | 20 | | -0.043107 |
| 1 7 | 3 1 | 21 | | -0.016897 |
| 5 3 | 1 1 | 8 | | -0.031008 |
| 5 3 | 3 1 | 10 | | -0.024245 |
| 5 3 | 5 1 | 12 | | 0.015510 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.688997 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.710782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014280
Printed all double excitations greater than 0.199490
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= 0.984241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096751 2.632717
2 0.508028 13.824140
3 0.986886 26.854533
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= 0.986886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096730 2.632169
2 0.507948 13.821958
3 0.986826 26.852904
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.109959706179040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.4928 %
Double Excitation Contribution : 32.5072 %
||T1||/||T2|| : 1.4409
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 | 8 | | 0.819540 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.555217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.164308
Printed all double excitations greater than 0.114030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2158 %
Double Excitation Contribution : 70.7842 %
||T1||/||T2|| : 0.6425
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 | 8 | | -0.530044 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.815859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.108103
Printed all double excitations greater than 0.168267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5150 %
Double Excitation Contribution : 99.4850 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.033183 |
| 1 7 | 2 1 | 20 | | -0.043321 |
| 1 7 | 3 1 | 21 | | -0.016944 |
| 5 3 | 1 1 | 8 | | -0.031289 |
| 5 3 | 3 1 | 10 | | -0.024295 |
| 5 3 | 5 1 | 12 | | 0.015548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.689196 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.710518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.014353
Printed all double excitations greater than 0.199484
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= 0.507948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099977 2.720511
2 0.520302 14.158150
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= 0.520302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099900 2.718415
2 0.520027 14.150646
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= 0.520027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099902 2.718461
2 0.520033 14.150819
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.576752747415810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8623 %
Double Excitation Contribution : 31.1377 %
||T1||/||T2|| : 1.4871
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 | 8 | | 0.827844 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.542835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.165967
Printed all double excitations greater than 0.111602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4685 %
Double Excitation Contribution : 71.5315 %
||T1||/||T2|| : 0.6309
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 | 8 | | -0.522536 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.819390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.106712
Printed all double excitations greater than 0.169153
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102265 2.782779
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.102265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102253 2.782447
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.994532751342234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7997 %
Double Excitation Contribution : 30.2003 %
||T1||/||T2|| : 1.5203
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 | 8 | | 0.833479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.534195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.167092
Printed all double excitations greater than 0.109910
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.116070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0912541883 2.4831527775
2 0.4079241512 11.1001808060
3 0.9990369012 27.1851769589
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.005531621518656
@@ 7 2 -198.688861658609625
@@ 7 3 -198.097748908563602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6044 %
Double Excitation Contribution (+/-): 0.0813 % / 8.3143 %
||T1||/||T2|| : 3.3032
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 | 8 | | 0.953972 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.279897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191420
Printed all double excitations greater than 0.057950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1018 %
Double Excitation Contribution (+/-): 0.8244 % / 45.0737 %
||T1||/||T2|| : 1.0857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.153126 |
| 5 3 | 1 1 | 8 | | -0.715313 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.652744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.147108
Printed all double excitations greater than 0.135496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7870 %
Double Excitation Contribution (+/-): 0.4137 % / 97.7993 %
||T1||/||T2|| : 0.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.069864 |
| 1 7 | 2 1 | 20 | | -0.084226 |
| 1 7 | 3 1 | 21 | | -0.031963 |
| 5 3 | 1 1 | 8 | | -0.030216 |
| 5 3 | 3 1 | 10 | | -0.049473 |
| 5 3 | 5 1 | 12 | | 0.032879 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.662605 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.723867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026735
Printed all double excitations greater than 0.198205
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= 0.999037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091954 2.502201
2 0.411957 11.209926
3 1.001809 27.260604
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= 1.001809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091943 2.501902
2 0.411868 11.207497
3 1.001747 27.258912
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.095039212455276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7769 %
Double Excitation Contribution (+/-): 0.0814 % / 8.1417 %
||T1||/||T2|| : 3.3408
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 | 8 | | 0.954874 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.276832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.191601
Printed all double excitations greater than 0.057352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8065 %
Double Excitation Contribution (+/-): 0.8310 % / 45.3625 %
||T1||/||T2|| : 1.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.154345 |
| 5 3 | 1 1 | 8 | | -0.712905 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.654635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.146706
Printed all double excitations greater than 0.135932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8057 %
Double Excitation Contribution (+/-): 0.4141 % / 97.7802 %
||T1||/||T2|| : 0.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.070215 |
| 1 7 | 2 1 | 20 | | -0.084820 |
| 1 7 | 3 1 | 21 | | -0.032079 |
| 5 3 | 1 1 | 8 | | -0.030591 |
| 5 3 | 3 1 | 10 | | -0.049552 |
| 5 3 | 5 1 | 12 | | 0.032939 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.663269 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.723091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.026876
Printed all double excitations greater than 0.198186
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= 0.411868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094958 2.583947
2 0.428322 11.655236
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= 0.428322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094885 2.581950
2 0.427936 11.644721
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= 0.427936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094886 2.581983
2 0.427945 11.644962
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.668841299260436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4293 %
Double Excitation Contribution (+/-): 0.0819 % / 7.4888 %
||T1||/||T2|| : 3.4941
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 | 8 | | 0.958272 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.264910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192280
Printed all double excitations greater than 0.055030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5488 %
Double Excitation Contribution (+/-): 0.8564 % / 46.5948 %
||T1||/||T2|| : 1.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | -0.159202 |
| 5 3 | 1 1 | 8 | | -0.702635 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.662748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.144981
Printed all double excitations greater than 0.137770
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096301 2.620492
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096301 2.620496
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.000484353221538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7015 %
Double Excitation Contribution (+/-): 0.0822 % / 7.2163 %
||T1||/||T2|| : 3.5639
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 | 8 | | 0.959685 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.259773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.192563
Printed all double excitations greater than 0.054032
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.405658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1306464415 3.5550705159
2 0.4792280369 13.0404582354
3 1.4006671136 38.1140909783
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.966139368255853
@@ 8 2 -198.617557772910374
@@ 8 3 -197.696118696185295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0131 %
Double Excitation Contribution : 99.9869 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.005870 |
| 3 6 | 1 1 | 10 | | 0.005870 |
| 6 3 | 1 1 | 6 | | 0.004668 |
| 7 2 | 1 1 | 4 | | -0.004668 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703810 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002293
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0231 %
Double Excitation Contribution : 99.9769 %
||T1||/||T2|| : 0.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.007674 |
| 3 6 | 1 1 | 10 | | 0.007674 |
| 6 3 | 1 1 | 6 | | 0.006362 |
| 7 2 | 1 1 | 4 | | 0.006362 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698061 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003042
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5485 %
Double Excitation Contribution : 6.4515 %
||T1||/||T2|| : 3.8079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.670464 |
| 3 6 | 1 1 | 10 | | -0.670472 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.132591 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.132589 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.060822 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.060821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050800
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= 1.400667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130794 3.559091
2 0.479743 13.054485
3 1.400674 38.114283
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.696111647070325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0131 %
Double Excitation Contribution : 99.9869 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.005873 |
| 3 6 | 1 1 | 10 | | 0.005873 |
| 6 3 | 1 1 | 6 | | 0.004668 |
| 7 2 | 1 1 | 4 | | -0.004668 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703810 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002293
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0232 %
Double Excitation Contribution : 99.9768 %
||T1||/||T2|| : 0.0152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.007682 |
| 3 6 | 1 1 | 10 | | 0.007682 |
| 6 3 | 1 1 | 6 | | 0.006369 |
| 7 2 | 1 1 | 4 | | 0.006369 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698041 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.003045
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5522 %
Double Excitation Contribution : 6.4478 %
||T1||/||T2|| : 3.8091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.670483 |
| 3 6 | 1 1 | 10 | | -0.670491 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.132545 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.132543 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.060819 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.060818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193445
Printed all double excitations greater than 0.050785
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= 0.479743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152831 4.158735
2 0.547220 14.890612
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= 0.547220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151498 4.122464
2 0.543599 14.792069
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= 0.543599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151570 4.124436
2 0.543797 14.797462
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= 0.543797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151566 4.124328
2 0.543786 14.797165
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.552999989409443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0143 %
Double Excitation Contribution : 99.9857 %
||T1||/||T2|| : 0.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006223 |
| 3 6 | 1 1 | 10 | | 0.006223 |
| 6 3 | 1 1 | 6 | | 0.004834 |
| 7 2 | 1 1 | 4 | | -0.004834 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703804 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002392
Printed all double excitations greater than 0.199986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution : 99.9664 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.009633 |
| 3 6 | 1 1 | 10 | | 0.009633 |
| 6 3 | 1 1 | 6 | | 0.007613 |
| 7 2 | 1 1 | 4 | | 0.007613 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.695166 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.695166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003665
Printed all double excitations greater than 0.199966
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158842 4.322302
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158716 4.318885
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158718 4.318944
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.938067526066106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0147 %
Double Excitation Contribution : 99.9853 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.006323 |
| 3 6 | 1 1 | 10 | | 0.006323 |
| 6 3 | 1 1 | 6 | | 0.004892 |
| 7 2 | 1 1 | 4 | | -0.004892 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703803 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.002422
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.360704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1338374256 3.6419016092
2 0.3855711872 10.4919257150
3 1.3546779926 36.8626633384
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.962948384197830
@@ 8 2 -198.711214622587590
@@ 8 3 -197.742107817141942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9131 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.011730 |
| 3 6 | 1 1 | 10 | | -0.011730 |
| 6 3 | 1 1 | 6 | | 0.009328 |
| 7 2 | 1 1 | 4 | | 0.009328 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.703554 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.703554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004589
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0774 %
Double Excitation Contribution (+/-): 0.0621 % / 99.8605 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.013793 |
| 2 7 | 2 1 | 13 | | 0.005772 |
| 3 6 | 1 1 | 10 | | -0.013793 |
| 3 6 | 2 1 | 11 | | -0.005772 |
| 6 3 | 1 1 | 6 | | 0.011648 |
| 7 2 | 1 1 | 4 | | -0.011648 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697915 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.005566
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8531 %
Double Excitation Contribution (+/-): 0.3386 % / 1.8083 %
||T1||/||T2|| : 6.7512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.668846 |
| 3 6 | 1 1 | 10 | | 0.668848 |
| 6 3 | 1 1 | 6 | | 0.204410 |
| 7 2 | 1 1 | 4 | | 0.204410 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057975 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057975 |
| 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.032663 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031733 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.050627 |
| 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.032663 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031733 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.050627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029305
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= 1.354678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134011 3.646617
2 0.386204 10.509140
3 1.354685 36.862844
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.742101162238441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution (+/-): 0.0342 % / 99.9131 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.011736 |
| 3 6 | 1 1 | 10 | | -0.011736 |
| 6 3 | 1 1 | 6 | | 0.009330 |
| 7 2 | 1 1 | 4 | | 0.009330 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.703554 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.703554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004591
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0777 %
Double Excitation Contribution (+/-): 0.0621 % / 99.8602 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.013819 |
| 2 7 | 2 1 | 13 | | 0.005774 |
| 3 6 | 1 1 | 10 | | -0.013819 |
| 3 6 | 2 1 | 11 | | -0.005774 |
| 6 3 | 1 1 | 6 | | 0.011664 |
| 7 2 | 1 1 | 4 | | -0.011664 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697890 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.005574
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8542 %
Double Excitation Contribution (+/-): 0.3383 % / 1.8075 %
||T1||/||T2|| : 6.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.668861 |
| 3 6 | 1 1 | 10 | | 0.668863 |
| 6 3 | 1 1 | 6 | | 0.204376 |
| 7 2 | 1 1 | 4 | | 0.204376 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057951 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057950 |
| 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.032661 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031718 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.050623 |
| 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.032661 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031718 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.050623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029297
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= 0.386204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156403 4.255951
2 0.457524 12.449852
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= 0.457524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155048 4.219066
2 0.453718 12.346307
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= 0.453718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155121 4.221057
2 0.453925 12.351937
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= 0.453925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155117 4.220949
2 0.453914 12.351629
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.642871771171315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0572 %
Double Excitation Contribution (+/-): 0.0331 % / 99.9098 %
||T1||/||T2|| : 0.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.012413 |
| 3 6 | 1 1 | 10 | | -0.012413 |
| 6 3 | 1 1 | 6 | | 0.009656 |
| 7 2 | 1 1 | 4 | | 0.009656 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.703541 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.703541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004782
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1152 %
Double Excitation Contribution (+/-): 0.0628 % / 99.8220 %
||T1||/||T2|| : 0.0340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.017650 |
| 3 6 | 1 1 | 10 | | -0.017650 |
| 6 3 | 1 1 | 6 | | 0.014125 |
| 7 2 | 1 1 | 4 | | -0.014125 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694814 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.006788
Printed all double excitations greater than 0.199885
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160550 4.368781
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160456 4.366238
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.936329500827441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0583 %
Double Excitation Contribution (+/-): 0.0328 % / 99.9089 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.012560 |
| 3 6 | 1 1 | 10 | | -0.012560 |
| 6 3 | 1 1 | 6 | | 0.009747 |
| 7 2 | 1 1 | 4 | | 0.009747 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.703539 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.703539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.004827
Printed all double excitations greater than 0.199942
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6303546308
Total MP2 energy: -199.0684458910
Total CC2 energy: -199.0789906519
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9138629 | 24.86747 | 200569.723 | 80.16 |
| ^1Ag | 2 | 1.1661023 | 31.73126 | 255929.866 | 38.93 |
| ^1Ag | 3 | 1.2773444 | 34.75831 | 280344.691 | 0.33 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8491709 | 23.10712 | 186371.479 | 98.59 |
| ^3Ag | 2 | 1.3327157 | 36.26504 | 292497.291 | 98.76 |
| ^3Ag | 3 | 1.3953605 | 37.96969 | 306246.234 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0881838 | 2.39960 | 19354.113 | 93.28 |
| ^1B3u | 2 | 1.2931401 | 35.18813 | 283811.450 | 18.21 |
| ^1B3u | 3 | 1.4661518 | 39.89602 | 321783.120 | 89.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0499475 | 1.35914 | 10962.200 | 98.40 |
| ^3B3u | 2 | 1.2696991 | 34.55027 | 278666.747 | 47.24 |
| ^3B3u | 3 | 1.4376121 | 39.11942 | 315519.393 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0881838 | 2.39960 | 19354.113 | 93.28 |
| ^1B2u | 2 | 1.2931401 | 35.18813 | 283811.450 | 18.21 |
| ^1B2u | 3 | 1.4661518 | 39.89602 | 321783.120 | 89.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0499475 | 1.35914 | 10962.200 | 98.40 |
| ^3B2u | 2 | 1.2696991 | 34.55027 | 278666.747 | 47.24 |
| ^3B2u | 3 | 1.4376121 | 39.11942 | 315519.393 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2773444 | 34.75831 | 280344.684 | 0.17 |
| ^1B1g | 2 | 1.4064060 | 38.27025 | 308670.436 | 15.87 |
| ^1B1g | 3 | 1.4266780 | 38.82188 | 313119.620 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2773339 | 34.75802 | 280342.395 | 0.69 |
| ^3B1g | 2 | 1.3953596 | 37.96966 | 306246.021 | 97.45 |
| ^3B1g | 3 | 1.4051953 | 38.23731 | 308404.717 | 52.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4965225 | 13.51106 | 108974.087 | 97.05 |
| ^1B1u | 2 | 1.0265948 | 27.93507 | 225311.519 | 85.64 |
| ^1B1u | 3 | 1.3424686 | 36.53043 | 294637.796 | 5.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0940987 | 2.56056 | 20652.284 | 99.63 |
| ^3B1u | 2 | 0.9582165 | 26.07440 | 210304.212 | 98.51 |
| ^3B1u | 3 | 1.2840756 | 34.94147 | 281822.006 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1467525 | 3.99334 | 32208.446 | 91.88 |
| ^1B2g | 2 | 1.2349295 | 33.60414 | 271035.691 | 18.69 |
| ^1B2g | 3 | 1.5195411 | 41.34882 | 333500.717 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1182027 | 3.21646 | 25942.486 | 98.19 |
| ^3B2g | 2 | 1.2082562 | 32.87832 | 265181.584 | 46.14 |
| ^3B2g | 3 | 1.4954850 | 40.69422 | 328221.009 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1467525 | 3.99334 | 32208.446 | 91.88 |
| ^1B3g | 2 | 1.2349295 | 33.60414 | 271035.691 | 18.69 |
| ^1B3g | 3 | 1.5195411 | 41.34882 | 333500.717 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1182027 | 3.21646 | 25942.486 | 98.19 |
| ^3B3g | 2 | 1.2082562 | 32.87832 | 265181.584 | 46.14 |
| ^3B3g | 3 | 1.4954850 | 40.69422 | 328221.009 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3419688 | 36.51683 | 294528.105 | 8.26 |
| ^1Au | 2 | 1.3424689 | 36.53044 | 294637.855 | 5.74 |
| ^1Au | 3 | 1.3728448 | 37.35701 | 301304.608 | 85.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3330928 | 36.27530 | 292580.057 | 87.33 |
| ^3Au | 2 | 1.3419409 | 36.51607 | 294521.977 | 26.32 |
| ^3Au | 3 | 1.3499014 | 36.73268 | 296269.102 | 63.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1651277438
2 ^1Ag -197.9128883716
3 ^1Ag -197.8016462412
1 ^3Ag -198.2298197056
2 ^3Ag -197.7462749222
3 ^3Ag -197.6836301273
1 ^1B3u -198.9908068223
2 ^1B3u -197.7858505233
3 ^1B3u -197.6128388634
1 ^3B3u -199.0290431931
2 ^3B3u -197.8092915155
3 ^3B3u -197.6413785055
1 ^1B2u -198.9908068223
2 ^1B2u -197.7858505233
3 ^1B2u -197.6128388634
1 ^3B2u -199.0290431931
2 ^3B2u -197.8092915155
3 ^3B2u -197.6413785055
1 ^1B1g -197.8016462739
2 ^1B1g -197.6725846476
3 ^1B1g -197.6523126770
1 ^3B1g -197.8016567024
2 ^3B1g -197.6836310986
3 ^3B1g -197.6737953545
1 ^1B1u -198.5824681735
2 ^1B1u -198.0523958243
3 ^1B1u -197.7365220616
1 ^3B1u -198.9848919219
2 ^3B1u -198.1207741477
3 ^3B1u -197.7949150975
1 ^1B2g -198.9322381704
2 ^1B2g -197.8440611666
3 ^1B2g -197.5594495637
1 ^3B2g -198.9607879894
2 ^3B2g -197.8707344405
3 ^3B2g -197.5835056859
1 ^1B3g -198.9322381704
2 ^1B3g -197.8440611666
3 ^1B3g -197.5594495637
1 ^3B3g -198.9607879894
2 ^3B3g -197.8707344405
3 ^3B3g -197.5835056859
1 ^1Au -197.7370218532
2 ^1Au -197.7365217957
3 ^1Au -197.7061458329
1 ^3Au -197.7458978108
2 ^3Au -197.7370497707
3 ^3Au -197.7290892834
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0789906519
Total CCSD energy: -199.0798534114
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2421569 | 6.58942 | 53147.299 | 0.03 |
| ^1Ag | 2 | 0.2449049 | 6.66420 | 53750.404 | 0.07 |
| ^1Ag | 3 | 0.6488616 | 17.65642 | 142408.670 | 14.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8406363 | 22.87488 | 184498.338 | 97.46 |
| ^3Ag | 2 | 1.3291592 | 36.16826 | 291716.727 | 97.25 |
| ^3Ag | 3 | 1.3810983 | 37.58160 | 303116.046 | 30.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0754156 | 2.05216 | 16551.800 | 85.62 |
| ^1B3u | 2 | 0.6520133 | 17.74218 | 143100.369 | 13.97 |
| ^1B3u | 3 | 1.1131900 | 30.29144 | 244316.967 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0456090 | 1.24108 | 10010.008 | 97.11 |
| ^3B3u | 2 | 0.5770900 | 15.70342 | 126656.615 | 29.10 |
| ^3B3u | 3 | 1.0804335 | 29.40009 | 237127.739 | 1.95 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0754156 | 2.05216 | 16551.800 | 85.62 |
| ^1B2u | 2 | 0.6520133 | 17.74218 | 143100.369 | 13.97 |
| ^1B2u | 3 | 1.1131900 | 30.29144 | 244316.967 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0456090 | 1.24108 | 10010.008 | 97.11 |
| ^3B2u | 2 | 0.5770900 | 15.70342 | 126656.615 | 29.10 |
| ^3B2u | 3 | 1.0804335 | 29.40009 | 237127.739 | 1.95 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2421563 | 6.58941 | 53147.157 | 0.02 |
| ^1B1g | 2 | 0.7448930 | 20.26957 | 163485.111 | 0.08 |
| ^1B1g | 3 | 1.4604545 | 39.74099 | 320532.703 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2381846 | 6.48133 | 52275.484 | 0.07 |
| ^3B1g | 2 | 0.6588041 | 17.92697 | 144590.780 | 0.28 |
| ^3B1g | 3 | 1.4076842 | 38.30504 | 308950.964 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5008299 | 13.62827 | 109919.448 | 92.67 |
| ^1B1u | 2 | 0.7342666 | 19.98041 | 161152.896 | 0.08 |
| ^1B1u | 3 | 0.7769247 | 21.14120 | 170515.256 | 5.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0848858 | 2.30986 | 18630.273 | 99.62 |
| ^3B1u | 2 | 0.2528712 | 6.88098 | 55498.811 | 0.22 |
| ^3B1u | 3 | 0.9420910 | 25.63560 | 206765.080 | 96.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1165990 | 3.17282 | 25590.527 | 78.72 |
| ^1B2g | 2 | 0.6082172 | 16.55043 | 133488.244 | 21.52 |
| ^1B2g | 3 | 1.0980525 | 29.87953 | 240994.674 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1039477 | 2.82856 | 22813.886 | 95.52 |
| ^3B2g | 2 | 0.5229806 | 14.23102 | 114780.964 | 42.09 |
| ^3B2g | 3 | 1.1160702 | 30.36981 | 244949.093 | 2.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1165990 | 3.17282 | 25590.527 | 78.72 |
| ^1B3g | 2 | 0.6082172 | 16.55043 | 133488.244 | 21.52 |
| ^1B3g | 3 | 1.0980525 | 29.87953 | 240994.674 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1039477 | 2.82856 | 22813.886 | 95.52 |
| ^3B3g | 2 | 0.5229806 | 14.23102 | 114780.964 | 42.09 |
| ^3B3g | 3 | 1.1160702 | 30.36981 | 244949.093 | 2.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2500595 | 6.80446 | 54881.707 | 0.02 |
| ^1Au | 2 | 0.7342666 | 19.98041 | 161152.896 | 0.08 |
| ^1Au | 3 | 1.4056583 | 38.24991 | 308506.330 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2517128 | 6.84945 | 55244.564 | 0.07 |
| ^3Au | 2 | 0.6455554 | 17.56645 | 141683.022 | 0.28 |
| ^3Au | 3 | 1.3607035 | 37.02663 | 298639.900 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8376964981
2 ^1Ag -198.8349485505
3 ^1Ag -198.4309917632
1 ^3Ag -198.2392171225
2 ^3Ag -197.7506941906
3 ^3Ag -197.6987550741
1 ^1B3u -199.0044378586
2 ^1B3u -198.4278401505
3 ^1B3u -197.9666633921
1 ^3B3u -199.0342444605
2 ^3B3u -198.5027634074
3 ^3B3u -197.9994199263
1 ^1B2u -199.0044378586
2 ^1B2u -198.4278401505
3 ^1B2u -197.9666633921
1 ^3B2u -199.0342444605
2 ^3B2u -198.5027634074
3 ^3B2u -197.9994199263
1 ^1B1g -198.8376971452
2 ^1B1g -198.3349604285
3 ^1B1g -197.6193989433
1 ^3B1g -198.8416687807
2 ^3B1g -198.4210493372
3 ^3B1g -197.6721692315
1 ^1B1u -198.5790235510
2 ^1B1u -198.3455867819
3 ^1B1u -198.3029287316
1 ^3B1u -198.9949676428
2 ^3B1u -198.8269822211
3 ^3B1u -198.1377623785
1 ^1B2g -198.9632543893
2 ^1B2g -198.4716362132
3 ^1B2g -197.9818008735
1 ^3B2g -198.9759056993
2 ^3B2g -198.5568728545
3 ^3B2g -197.9637832127
1 ^1B3g -198.9632543893
2 ^1B3g -198.4716362132
3 ^1B3g -197.9818008735
1 ^3B3g -198.9759056993
2 ^3B3g -198.5568728545
3 ^3B3g -197.9637832127
1 ^1Au -198.8297939545
2 ^1Au -198.3455867818
3 ^1Au -197.6741951321
1 ^3Au -198.8281406524
2 ^3Au -198.4342980557
3 ^3Au -197.7191498944
Total SCF energy: -198.6303546308
Total RSTAR energy: -199.0798534114
Total CC3 energy: -199.0967858098
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1490649 | 4.05626 | 32715.955 | 0.03 |
| ^1Ag | 2 | 0.1531103 | 4.16634 | 33603.823 | 0.05 |
| ^1Ag | 3 | 0.5531964 | 15.05324 | 121412.581 | 8.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8406349 | 22.87484 | 184498.024 | 96.62 |
| ^3Ag | 2 | 1.2682267 | 34.51020 | 278343.586 | 32.38 |
| ^3Ag | 3 | 1.3248731 | 36.05163 | 290776.032 | 96.69 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0701154 | 1.90794 | 15388.555 | 80.46 |
| ^1B3u | 2 | 0.5558016 | 15.12413 | 121984.354 | 17.70 |
| ^1B3u | 3 | 0.9982813 | 27.16462 | 219097.426 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0454173 | 1.23587 | 9967.952 | 95.96 |
| ^3B3u | 2 | 0.4759474 | 12.95119 | 104458.390 | 34.80 |
| ^3B3u | 3 | 0.9630726 | 26.20654 | 211370.009 | 1.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0701154 | 1.90794 | 15388.555 | 80.46 |
| ^1B2u | 2 | 0.5558016 | 15.12413 | 121984.354 | 17.70 |
| ^1B2u | 3 | 0.9982813 | 27.16462 | 219097.426 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0454173 | 1.23587 | 9967.952 | 95.96 |
| ^3B2u | 2 | 0.4759474 | 12.95119 | 104458.390 | 34.80 |
| ^3B2u | 3 | 0.9630726 | 26.20654 | 211370.009 | 1.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1490626 | 4.05620 | 32715.455 | 0.01 |
| ^1B1g | 2 | 0.5563234 | 15.13833 | 122098.861 | 0.03 |
| ^1B1g | 3 | 1.4523022 | 39.51915 | 318743.486 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1431429 | 3.89512 | 31416.230 | 0.05 |
| ^3B1g | 2 | 0.4707519 | 12.80981 | 103318.104 | 0.12 |
| ^3B1g | 3 | 1.3976807 | 38.03283 | 306755.459 | 96.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4712644 | 12.82376 | 103430.571 | 87.56 |
| ^1B1u | 2 | 0.5437870 | 14.79720 | 119347.456 | 0.03 |
| ^1B1u | 3 | 0.6148392 | 16.73063 | 134941.612 | 9.65 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0953169 | 2.59370 | 20919.633 | 99.57 |
| ^3B1u | 2 | 0.1618402 | 4.40390 | 35519.812 | 0.84 |
| ^3B1u | 3 | 0.9333062 | 25.39655 | 204837.021 | 93.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1022531 | 2.78245 | 22441.952 | 69.80 |
| ^1B2g | 2 | 0.5200331 | 14.15082 | 114134.064 | 28.47 |
| ^1B2g | 3 | 0.9868261 | 26.85290 | 216583.293 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0963015 | 2.62050 | 21135.726 | 92.70 |
| ^3B2g | 2 | 0.4279445 | 11.64496 | 93922.963 | 52.55 |
| ^3B2g | 3 | 1.0017466 | 27.25891 | 219857.963 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1022531 | 2.78245 | 22441.952 | 69.80 |
| ^1B3g | 2 | 0.5200331 | 14.15082 | 114134.064 | 28.47 |
| ^1B3g | 3 | 0.9868261 | 26.85290 | 216583.293 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0963015 | 2.62050 | 21135.726 | 92.70 |
| ^3B3g | 2 | 0.4279445 | 11.64496 | 93922.963 | 52.55 |
| ^3B3g | 3 | 1.0017466 | 27.25891 | 219857.963 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1587183 | 4.31894 | 34834.636 | 0.01 |
| ^1Au | 2 | 0.5437858 | 14.79716 | 119347.191 | 0.03 |
| ^1Au | 3 | 1.4006742 | 38.11428 | 307412.443 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1604563 | 4.36624 | 35216.089 | 0.06 |
| ^3Au | 2 | 0.4539140 | 12.35163 | 99622.615 | 0.12 |
| ^3Au | 3 | 1.3546846 | 36.86284 | 297318.911 | 97.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9477209484
2 ^1Ag -198.9436755231
3 ^1Ag -198.5435893816
1 ^3Ag -198.2561509498
2 ^3Ag -197.8285591036
3 ^3Ag -197.7719127145
1 ^1B3u -199.0266703945
2 ^1B3u -198.5409841923
3 ^1B3u -198.0985044763
1 ^3B3u -199.0513684784
2 ^3B3u -198.6208383619
3 ^3B3u -198.1337131790
1 ^1B2u -199.0266703945
2 ^1B2u -198.5409841923
3 ^1B2u -198.0985044763
1 ^3B2u -199.0513684784
2 ^3B2u -198.6208383619
3 ^3B2u -198.1337131790
1 ^1B1g -198.9477232289
2 ^1B1g -198.5404624595
3 ^1B1g -197.6444836136
1 ^3B1g -198.9536429330
2 ^3B1g -198.6260338876
3 ^3B1g -197.6991050842
1 ^1B1u -198.6255214477
2 ^1B1u -198.5529987838
3 ^1B1u -198.4819465820
1 ^3B1u -199.0014689460
2 ^3B1u -198.9349456382
3 ^3B1u -198.1634796592
1 ^1B2g -198.9945327513
2 ^1B2g -198.5767527474
3 ^1B2g -198.1099597062
1 ^3B2g -199.0004843532
2 ^3B2g -198.6688412993
3 ^3B2g -198.0950392125
1 ^1B3g -198.9945327513
2 ^1B3g -198.5767527474
3 ^1B3g -198.1099597062
1 ^3B3g -199.0004843532
2 ^3B3g -198.6688412993
3 ^3B3g -198.0950392125
1 ^1Au -198.9380675261
2 ^1Au -198.5529999894
3 ^1Au -197.6961116471
1 ^3Au -198.9363295008
2 ^3Au -198.6428717712
3 ^3Au -197.7421011622
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2150.511 419.842
Date and time (Linux) : Wed Oct 9 10:00:26 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 51 seconds
Total wall time used in DALTON: 7 minutes 0 seconds
Date and time (Linux) : Wed Oct 9 10:00:26 2019
Host name : nazare090.cluster
Reference in New Issue View Git Blame Copy Permalink