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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.40000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 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
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.014841
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011400
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012825
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012286
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012356
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012338
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012339
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012339
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.693844682311 1.85D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857
1.88642557 2.20557141 3.70435794
2 B3u -0.48701254 0.91876819 1.70258297
3 B2u -0.48701254 0.91876819 1.70258297
4 B1g 1.88642557
5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379
2.10315375 3.04408399 4.06454037
6 B2g 0.01888838 1.00242884 2.56133655
7 B3g 0.01888838 1.00242884 2.56133655
8 Au 2.10315375
E(LUMO) : 0.01888838 au (symmetry 6)
- E(HOMO) : -0.48701254 au (symmetry 3)
------------------------------------------
gap : 0.50590092 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.693844682311
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.193844682311
@ Final gradient norm: 0.000000185101
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532
2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005
3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260
4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585
5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573
6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071
7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071
8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406
Orbital 8
1 N :s 0.1917
2 N :s 2.1039
3 N :s -0.2568
5 N :pz -0.0504
6 N :dxx -0.5679
7 N :dyy -0.5679
8 N :dzz -0.4615
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6050 -1.0589 0.1097
2 N :px 0.0419 1.1185 -0.0014
3 N :dxz -0.0337 0.0405 0.6433
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6050 -1.0589 0.1097
2 N :py 0.0419 1.1185 -0.0014
3 N :dyz -0.0337 0.0405 0.6433
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6932
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762
2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745
3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316
4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230
5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671
6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549
7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549
8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626
Orbital 8
1 N :s 0.1091
2 N :s 1.8401
3 N :s 0.9237
4 N :pz 0.2211
5 N :pz -0.5633
6 N :dxx -0.5804
7 N :dyy -0.5804
8 N :dzz -0.6805
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6627 -1.0464 0.0602
2 N :px 0.1745 1.4568 -0.3145
3 N :dxz 0.0106 0.0166 0.8267
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6627 -1.0464 0.0602
2 N :py 0.1745 1.4568 -0.3145
3 N :dyz 0.0106 0.0166 0.8267
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7219
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:26:07 2019
Host name : nazare087.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 : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.1696596792116480
Iter. 1: Coupled cluster CC2 energy : -109.1681856334093510
Iter. 2: Coupled cluster CC2 energy : -109.1905646904768759
Iter. 3: Coupled cluster CC2 energy : -109.1961265648725430
Iter. 4: Coupled cluster CC2 energy : -109.1962652838626013
Iter. 5: Coupled cluster CC2 energy : -109.1963125847002232
Iter. 6: Coupled cluster CC2 energy : -109.1963116555699713
Iter. 7: Coupled cluster CC2 energy : -109.1963121323458381
Iter. 8: Coupled cluster CC2 energy : -109.1963124536325012
Iter. 9: Coupled cluster CC2 energy : -109.1963123677226406
Iter. 10: Coupled cluster CC2 energy : -109.1963123804742537
Iter. 11: Coupled cluster CC2 energy : -109.1963123692796955
Iter. 12: Coupled cluster CC2 energy : -109.1963123681416761
CC2 energy converged to within 0.10D-07 is -109.196312368142
Final 2-norm of the CC vector function: 1.51283057D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total MP2 energy: -109.1696596792
Total CC2 energy: -109.1963123681
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.7033359471 19.1387446845
2 0.8774542268 23.8767440929
3 0.9096687384 24.7533455439
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.492976421067382
@@ 1 2 -108.318858141313498
@@ 1 3 -108.286643629758473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5937 %
Double Excitation Contribution : 12.4063 %
||T1||/||T2|| : 2.6571
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 | | -0.927407 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.098654 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.096743 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.174607 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.096743 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.174606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.187183
Printed all double excitations greater than 0.070445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5585 %
Double Excitation Contribution : 54.4415 %
||T1||/||T2|| : 0.9148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.188234 |
| 2 2 | 1 1 | 16 | | 0.438084 |
| 3 3 | 1 1 | 18 | | 0.438104 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.317173 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.545672 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.317187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.134994
Printed all double excitations greater than 0.147569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6696 %
Double Excitation Contribution : 47.3304 %
||T1||/||T2|| : 1.0549
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 | | 0.509134 |
| 3 3 | 1 1 | 18 | | -0.509119 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.461648 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.461635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.145148
Printed all double excitations greater than 0.137594
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6458795366 17.5752762228
2 0.8996866176 24.4817182192
3 0.9153937043 24.9091297898
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.550432831576828
@@ 1 2 -108.296625750572076
@@ 1 3 -108.280918663889409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3171 %
Double Excitation Contribution (+/-): 1.2076 % / 2.4753 %
||T1||/||T2|| : 5.1140
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 | | -0.969080 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.048421 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.062551 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.079859 |
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.048421 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.062551 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.079859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2256 %
Double Excitation Contribution (+/-): 14.8162 % / 0.9582 %
||T1||/||T2|| : 2.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.356089 |
| 2 2 | 1 1 | 16 | | -0.580484 |
| 3 3 | 1 1 | 18 | | -0.580484 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.372190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.183549
Printed all double excitations greater than 0.079434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5826 %
Double Excitation Contribution (+/-): 0.5625 % / 25.8549 %
||T1||/||T2|| : 1.6689
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 | | -0.602632 |
| 3 3 | 1 1 | 18 | | 0.602632 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.493165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.171561
Printed all double excitations greater than 0.102796
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.964
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4747776568 12.9193572322
2 0.9614081900 26.1612476396
3 1.0299913432 28.0274901724
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.721534711389040
@@ 2 2 -108.234904178180827
@@ 2 3 -108.166321024954684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3662 %
Double Excitation Contribution : 16.6338 %
||T1||/||T2|| : 2.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.903825 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.136590 |
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.101150 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.236845 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193832 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182610
Printed all double excitations greater than 0.081569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3429 %
Double Excitation Contribution : 20.6571 %
||T1||/||T2|| : 1.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.854047 |
| 6 5 | 1 2 | 16 | | -0.239431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.272416 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.246673 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.118815 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.101962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178149
Printed all double excitations greater than 0.090900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4115 %
Double Excitation Contribution : 7.5885 %
||T1||/||T2|| : 3.4897
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 | | 0.952460 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.066318 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.077925 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.128778 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.120201 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192262
Printed all double excitations greater than 0.055094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.964
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942861012 10.7290705886
2 0.9339914855 25.4152011596
3 1.0023346489 27.2749132395
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.802026266934092
@@ 2 2 -108.262320882685515
@@ 2 3 -108.193977719192844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5260 %
Double Excitation Contribution (+/-): 0.8806 % / 2.5934 %
||T1||/||T2|| : 5.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.975937 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.050267 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.067583 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.066865 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.086654 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4070 %
Double Excitation Contribution (+/-): 2.8206 % / 7.7723 %
||T1||/||T2|| : 2.9052
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 | | -0.199323 |
| 2 1 | 1 3 | 5 | | -0.899901 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.195521 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.146206 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.149000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.189111
Printed all double excitations greater than 0.065094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5511 %
Double Excitation Contribution (+/-): 0.6660 % / 1.7828 %
||T1||/||T2|| : 6.3115
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 | | 0.969432 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.056230 |
| 5 5 2 1 | 4 6 1 3 | 13 18 | (-) 1073 | 0.032536 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.045761 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.045879 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.049661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031298
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.964
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4747777928 12.9193609339
2 0.9614089773 26.1612690648
3 1.0299917430 28.0275010522
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.721534575353289
@@ 3 2 -108.234903390821287
@@ 3 3 -108.166320625127682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3662 %
Double Excitation Contribution : 16.6338 %
||T1||/||T2|| : 2.2387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.903825 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.101151 |
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.136590 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193832 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.236845 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.106582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182610
Printed all double excitations greater than 0.081569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3427 %
Double Excitation Contribution : 20.6573 %
||T1||/||T2|| : 1.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.854046 |
| 7 5 | 1 2 | 16 | | 0.239428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.246673 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.272421 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.101959 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.118813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178149
Printed all double excitations greater than 0.090901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4116 %
Double Excitation Contribution : 7.5884 %
||T1||/||T2|| : 3.4897
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 | | 0.952460 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.066287 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | -0.077919 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | -0.120205 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.128782 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.057737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192262
Printed all double excitations greater than 0.055094
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942855067 10.7290544119
2 0.9339908050 25.4151826427
3 1.0023349271 27.2749208075
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.802026861417446
@@ 3 2 -108.262321563168371
@@ 3 3 -108.193977441072349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5260 %
Double Excitation Contribution (+/-): 0.8806 % / 2.5934 %
||T1||/||T2|| : 5.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.975938 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.050268 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.086653 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.067583 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.049988 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.066864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4069 %
Double Excitation Contribution (+/-): 2.8210 % / 7.7721 %
||T1||/||T2|| : 2.9052
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 | | 0.199332 |
| 3 1 | 1 3 | 5 | | 0.899898 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.148996 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.195519 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.146217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5512 %
Double Excitation Contribution (+/-): 0.6655 % / 1.7832 %
||T1||/||T2|| : 6.3116
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 | | 0.969431 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.056233 |
| 7 6 1 2 | 1 2 3 1 | 7 20 | (-) 1107 | 0.032535 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.049665 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.045765 |
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.045883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.031297
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9096682806 24.7533330858
2 0.9177733742 24.9738839025
3 1.0118017559 27.5325263229
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.286644087586637
@@ 4 2 -108.278538993961646
@@ 4 3 -108.184510612287411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8535 %
Double Excitation Contribution : 63.1465 %
||T1||/||T2|| : 0.7640
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 | | 0.425887 |
| 3 2 | 1 1 | 4 | | 0.425869 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.413252 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.359045 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.413267 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.359061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.121414
Printed all double excitations greater than 0.158929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6475 %
Double Excitation Contribution : 63.3525 %
||T1||/||T2|| : 0.7606
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 | | -0.424777 |
| 3 2 | 1 1 | 4 | | 0.424799 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.388522 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.388520 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.388497 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.388499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.121074
Printed all double excitations greater than 0.159189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.683267 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.729430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9153936304 24.9091277796
2 0.9166180804 24.9424467593
3 1.0118010770 27.5325078515
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.280918737762562
@@ 4 2 -108.279694287749791
@@ 4 3 -108.184511291097991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5827 %
Double Excitation Contribution (+/-): 0.5625 % / 25.8548 %
||T1||/||T2|| : 1.6690
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 | | 0.602642 |
| 3 2 | 1 1 | 4 | | 0.602623 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.266728 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.226428 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.266738 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.226435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.171561
Printed all double excitations greater than 0.102796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4704 %
Double Excitation Contribution (+/-): 0.5485 % / 29.9810 %
||T1||/||T2|| : 1.5085
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 | | 0.584869 |
| 3 2 | 1 1 | 4 | | -0.584903 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.304043 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.224273 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.304028 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.224260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.166698
Printed all double excitations greater than 0.110507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0003 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
||T1||/||T2|| : 0.0016
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 | | 0.000658 |
| 2 3 | 2 1 | 7 | | 0.000907 |
| 3 2 | 1 1 | 4 | | -0.000657 |
| 3 2 | 2 1 | 5 | | -0.000905 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.424385 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.563156 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.426926 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.566113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000317
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782780516 7.5723309781
2 0.3938899931 10.7182919391
3 0.6149173839 16.7327531903
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.918034316584524
@@ 5 2 -108.802422375028527
@@ 5 3 -108.581394984254842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5643 %
Double Excitation Contribution : 2.4357 %
||T1||/||T2|| : 6.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.695824 |
| 7 3 | 1 1 | 22 | | 0.695824 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040375 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036827 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036827 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040375 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.043968 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7918 %
Double Excitation Contribution : 3.2082 %
||T1||/||T2|| : 5.4927
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 | | 0.593795 |
| 6 2 | 1 1 | 19 | | -0.545753 |
| 7 3 | 1 1 | 22 | | -0.545753 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.051480 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.059992 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.059992 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.037269 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.037269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196766
Printed all double excitations greater than 0.035823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8083 %
Double Excitation Contribution : 6.1917 %
||T1||/||T2|| : 3.8924
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 | | 0.209638 |
| 5 1 | 1 3 | 13 | | 0.820054 |
| 6 2 | 1 1 | 19 | | 0.310339 |
| 7 3 | 1 1 | 22 | | 0.310339 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.054074 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099403 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.109833 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.109833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193709
Printed all double excitations greater than 0.049766
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565049948 4.2587175446
2 0.2053947663 5.5890759000
3 0.4349431609 11.8354054612
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.039807373328316
@@ 5 2 -108.990917601860119
@@ 5 3 -108.761369207225727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4709 %
Double Excitation Contribution (+/-): 0.1874 % / 0.3417 %
||T1||/||T2|| : 13.7120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697960 |
| 7 3 | 1 1 | 22 | | 0.697960 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015879 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.015144 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015879 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.015144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.1403 % / 0.4168 %
||T1||/||T2|| : 13.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700760 |
| 7 3 | 1 1 | 22 | | 0.700760 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.016238 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.016943 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.016943 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.016238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.4546 % / 0.9082 %
||T1||/||T2|| : 8.5075
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 | | 0.979099 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045891 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045891 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037464 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023348
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430756397 6.6144246232
2 0.5191414049 14.1265562276
3 0.7708737845 20.9765427273
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.953236728470088
@@ 6 2 -108.677170963258249
@@ 6 3 -108.425438583644677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4086 %
Double Excitation Contribution : 5.5914 %
||T1||/||T2|| : 4.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965809 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128662 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7244 %
Double Excitation Contribution : 2.2756 %
||T1||/||T2|| : 6.5532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.976466 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 |
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.040235 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040214 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.034181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1642 %
Double Excitation Contribution : 16.8358 %
||T1||/||T2|| : 2.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.884622 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.285796 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.192357 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182389
Printed all double excitations greater than 0.082063
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2037944986 5.5455304025
2 0.4670034902 12.7078113989
3 0.7460427267 20.3008552734
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.992517869495074
@@ 6 2 -108.729308877954082
@@ 6 3 -108.450269641435696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4942 %
Double Excitation Contribution (+/-): 0.4783 % / 1.0275 %
||T1||/||T2|| : 8.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984741 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026166 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040978 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052411 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.1386 % / 0.4786 %
||T1||/||T2|| : 12.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.977381 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017871 |
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.016872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1298 %
Double Excitation Contribution (+/-): 0.4686 % / 2.4016 %
||T1||/||T2|| : 5.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.959224 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.044318 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.095882 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.044826 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033883
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2430756397 6.6144246232
2 0.5191414049 14.1265562276
3 0.7708737845 20.9765427273
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.953236728470088
@@ 7 2 -108.677170963258263
@@ 7 3 -108.425438583644677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4086 %
Double Excitation Contribution : 5.5914 %
||T1||/||T2|| : 4.1091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965809 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.084958 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128662 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7244 %
Double Excitation Contribution : 2.2756 %
||T1||/||T2|| : 6.5532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.976466 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.033803 |
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.040235 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040214 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.034181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197711
Printed all double excitations greater than 0.030170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1642 %
Double Excitation Contribution : 16.8358 %
||T1||/||T2|| : 2.2225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.884622 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082227 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.285796 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.192357 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182389
Printed all double excitations greater than 0.082063
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2037944986 5.5455304025
2 0.4670034902 12.7078113989
3 0.7460427267 20.3008552734
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.992517869495074
@@ 7 2 -108.729308877954082
@@ 7 3 -108.450269641435696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4942 %
Double Excitation Contribution (+/-): 0.4783 % / 1.0275 %
||T1||/||T2|| : 8.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984741 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.031054 |
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.027450 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026166 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040978 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041028 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3828 %
Double Excitation Contribution (+/-): 0.1386 % / 0.4786 %
||T1||/||T2|| : 12.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.977381 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017871 |
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.016872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1298 %
Double Excitation Contribution (+/-): 0.4686 % / 2.4016 %
||T1||/||T2|| : 5.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.959224 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.045145 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.044318 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.044826 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.095882 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033883
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2496304832 6.7927909886
2 0.2782779719 7.5723288115
3 1.1304485304 30.7610692911
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.946681884949925
@@ 8 2 -108.918034396206963
@@ 8 3 -108.065863837714062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0967 %
Double Excitation Contribution : 1.9033 %
||T1||/||T2|| : 7.1792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697161 |
| 7 2 | 1 1 | 4 | | -0.697154 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.034889 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.033545 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.033541 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.034893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5642 %
Double Excitation Contribution : 2.4358 %
||T1||/||T2|| : 6.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695823 |
| 7 2 | 1 1 | 4 | | 0.695824 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032392 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.037484 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.037484 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.032393 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043969 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0468 %
Double Excitation Contribution : 9.9532 %
||T1||/||T2|| : 3.0078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.667793 |
| 7 2 | 2 1 | 5 | | 0.667847 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.107366 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.125464 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.125473 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.107357 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.068975 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.068975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.189786
Printed all double excitations greater than 0.063097
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2053876090 5.5888811414
2 0.2443730794 6.6497297548
3 1.1230985387 30.5610658409
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.990924759107457
@@ 8 2 -108.951939288716162
@@ 8 3 -108.073213829490001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4426 %
Double Excitation Contribution (+/-): 0.1404 % / 0.4170 %
||T1||/||T2|| : 13.3564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700758 |
| 7 2 | 1 1 | 4 | | 0.700761 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.015331 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.017863 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.017862 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.015332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2466 %
Double Excitation Contribution (+/-): 0.1686 % / 0.5848 %
||T1||/||T2|| : 11.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.701143 |
| 7 2 | 1 1 | 4 | | 0.701152 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.020088 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.020086 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.021765 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.021765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4277 %
Double Excitation Contribution (+/-): 0.4827 % / 2.0896 %
||T1||/||T2|| : 6.1544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.693386 |
| 7 2 | 2 1 | 5 | | 0.693441 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.048168 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.057406 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.057407 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.048168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197411
Printed all double excitations greater than 0.032077
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1963123681416761
Iter. 1: Coupled cluster CCSD energy : -109.0351558916892714
Iter. 2: Coupled cluster CCSD energy : -109.0925684257655917
Iter. 3: Coupled cluster CCSD energy : -109.0987449773159028
Iter. 4: Coupled cluster CCSD energy : -109.1053777574088457
Iter. 5: Coupled cluster CCSD energy : -109.1068385465713249
Iter. 6: Coupled cluster CCSD energy : -109.1071680589778623
Iter. 7: Coupled cluster CCSD energy : -109.1072753278908607
Iter. 8: Coupled cluster CCSD energy : -109.1072889786292421
Iter. 9: Coupled cluster CCSD energy : -109.1072842251819850
Iter. 10: Coupled cluster CCSD energy : -109.1072858009297590
Iter. 11: Coupled cluster CCSD energy : -109.1072837184752586
Iter. 12: Coupled cluster CCSD energy : -109.1072840835686577
Iter. 13: Coupled cluster CCSD energy : -109.1072839096111977
Iter. 14: Coupled cluster CCSD energy : -109.1072838671163936
Iter. 15: Coupled cluster CCSD energy : -109.1072838313207853
Iter. 16: Coupled cluster CCSD energy : -109.1072838188828484
Iter. 17: Coupled cluster CCSD energy : -109.1072838168314547
CCSD energy converged to within 0.10D-07 is -109.107283816831
Final 2-norm of the CC vector function: 9.45372430D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1963123681
Total CCSD energy: -109.1072838168
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 4.84161227D-01 6.82738690D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.33186920
2 0.47555077
3 0.48416123
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 6.827387D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318692418 9.0306214466
2 0.3985493866 10.8450804855
3 0.4757396599 12.9455346684
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775414575012789
@@ 1 2 -108.708734430229057
@@ 1 3 -108.631544156971941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5469 %
Double Excitation Contribution : 99.4531 %
||T1||/||T2|| : 0.0742
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 | | -0.045745 |
| 3 3 | 1 1 | 18 | | -0.045746 |
| 5 5 | 1 2 | 26 | | 0.028761 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394291 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394293 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.770363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.014790
Printed all double excitations greater than 0.199452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285082 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.570166 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285080 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.285082 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.570166 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.285082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0900 %
Double Excitation Contribution : 99.9100 %
||T1||/||T2|| : 0.0300
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 | | -0.020294 |
| 3 3 | 1 1 | 18 | | 0.020294 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.694069 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.694070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.006001
Printed all double excitations greater than 0.199910
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306181220 8.9965767449
2 0.5237987243 14.2532883368
3 0.5300347112 14.4229781718
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.776665694818220
@@ 1 2 -108.583485092487550
@@ 1 3 -108.577249105603912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1020 %
Double Excitation Contribution (+/-): 0.0454 % / 99.8526 %
||T1||/||T2|| : 0.0320
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 | | -0.022078 |
| 3 3 | 1 1 | 18 | | 0.022078 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.985301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.006388
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2175 %
Double Excitation Contribution (+/-): 10.1950 % / 85.5875 %
||T1||/||T2|| : 0.2098
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 | | 0.140119 |
| 3 3 | 1 1 | 18 | | -0.140119 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.205169 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.205169 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.880710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.041073
Printed all double excitations greater than 0.195737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4117 %
Double Excitation Contribution (+/-): 79.3883 % / 15.2000 %
||T1||/||T2|| : 0.2392
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 | | 0.100691 |
| 3 3 | 1 1 | 18 | | 0.100691 |
| 5 5 | 1 2 | 26 | | 0.176836 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.211451 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.257264 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.211451 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.257264 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.046526
Printed all double excitations greater than 0.194513
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3998918357 10.8816103831
2 0.5157572694 14.0344692159
3 0.5440650992 14.8047644486
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.707391981152171
@@ 2 2 -108.591526547461925
@@ 2 3 -108.563218717665535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8661 %
Double Excitation Contribution : 64.1339 %
||T1||/||T2|| : 0.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.591405 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.607621 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188121 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.440506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.119777
Printed all double excitations greater than 0.160167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1589 %
Double Excitation Contribution : 67.8411 %
||T1||/||T2|| : 0.6885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.563099 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.601007 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.485598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.113418
Printed all double excitations greater than 0.164731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3836 %
Double Excitation Contribution : 65.6164 %
||T1||/||T2|| : 0.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.581399 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.459576 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.183423 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.542593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.117275
Printed all double excitations greater than 0.162008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758720353 10.2279983665
2 0.3955851213 10.7644187246
3 0.4607346168 12.5372266778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.731411781523434
@@ 2 2 -108.711698695487769
@@ 2 3 -108.646549199985358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6511 %
Double Excitation Contribution (+/-): 0.1419 % / 8.2070 %
||T1||/||T2|| : 3.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.950338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.169157 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.187675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9831 %
Double Excitation Contribution (+/-): 11.2105 % / 86.8064 %
||T1||/||T2|| : 0.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.096522 |
| 6 5 | 1 2 | 16 | | 0.093011 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.627636 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.327314 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.653550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.028165
Printed all double excitations greater than 0.198007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3990 %
Double Excitation Contribution (+/-): 32.7146 % / 36.8864 %
||T1||/||T2|| : 0.6609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.546592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.563222 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.459342 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.359574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.110271
Printed all double excitations greater than 0.166854
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3998918356 10.8816103818
2 0.5157571959 14.0344672180
3 0.5440652166 14.8047676453
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.707391981200374
@@ 3 2 -108.591526620882718
@@ 3 3 -108.563218600188563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8661 %
Double Excitation Contribution : 64.1339 %
||T1||/||T2|| : 0.7478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.591405 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188124 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.607618 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.440508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.119777
Printed all double excitations greater than 0.160167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1590 %
Double Excitation Contribution : 67.8410 %
||T1||/||T2|| : 0.6885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.563100 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.485698 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.600907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.113418
Printed all double excitations greater than 0.164731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3840 %
Double Excitation Contribution : 65.6160 %
||T1||/||T2|| : 0.7239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.581402 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.183547 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.459701 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.542465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.117276
Printed all double excitations greater than 0.162007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758720179 10.2279978921
2 0.3955851018 10.7644181915
3 0.4466366005 12.1536001375
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.731411798959613
@@ 3 2 -108.711698715080132
@@ 3 3 -108.660647216366684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6511 %
Double Excitation Contribution (+/-): 0.1419 % / 8.2070 %
||T1||/||T2|| : 3.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.950338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.169155 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.187677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191469
Printed all double excitations greater than 0.057789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9832 %
Double Excitation Contribution (+/-): 11.2105 % / 86.8063 %
||T1||/||T2|| : 0.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.096520 |
| 7 5 | 1 2 | 16 | | -0.093018 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.627696 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.327314 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.028165
Printed all double excitations greater than 0.198007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1766 %
Double Excitation Contribution (+/-): 0.1078 % / 99.7156 %
||T1||/||T2|| : 0.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.029718 |
| 4 2 | 1 1 | 7 | | -0.029717 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.492754 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.492755 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492753 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.492755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.008405
Printed all double excitations greater than 0.199823
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3985493465 10.8450793947
2 0.4757396472 12.9455343237
3 0.4839901006 13.1700405815
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.708734470314980
@@ 4 2 -108.631544169637152
@@ 4 3 -108.623293716222506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495196 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495196 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495196 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0456 %
Double Excitation Contribution : 99.9544 %
||T1||/||T2|| : 0.0214
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 | | -0.014446 |
| 3 2 | 1 1 | 4 | | -0.014446 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518403 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.469652 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518401 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.469651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004272
Printed all double excitations greater than 0.199954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8931 %
Double Excitation Contribution : 98.1069 %
||T1||/||T2|| : 0.1389
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 | | 0.093595 |
| 3 2 | 1 1 | 4 | | 0.093595 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.216039 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.440517 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.485458 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.440515 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.485458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.027518
Printed all double excitations greater than 0.198098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3306181322 8.9965770213
2 0.3904227657 10.6239438823
3 0.5015594636 13.6481272682
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.776665684659335
@@ 4 2 -108.716861051112133
@@ 4 3 -108.605724353228581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1020 %
Double Excitation Contribution (+/-): 0.0454 % / 99.8526 %
||T1||/||T2|| : 0.0320
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 | | 0.022078 |
| 3 2 | 1 1 | 4 | | 0.022078 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.494536 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.490764 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.494536 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.490764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.006388
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3559 %
Double Excitation Contribution (+/-): 0.1083 % / 99.5358 %
||T1||/||T2|| : 0.0598
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 | | 0.041335 |
| 3 2 | 1 1 | 4 | | -0.041335 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.497800 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.485391 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497800 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.485392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.011931
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3497 %
Double Excitation Contribution (+/-): 6.9142 % / 88.7361 %
||T1||/||T2|| : 0.2132
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 | | -0.141269 |
| 2 3 | 2 1 | 7 | | 0.042325 |
| 3 2 | 1 1 | 4 | | 0.141269 |
| 3 2 | 2 1 | 5 | | -0.042325 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.390553 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.404553 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.408345 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.404553 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.408345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.041712
Printed all double excitations greater than 0.195602
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2256921267 6.1413951731
2 0.3695754921 10.0566607090
3 0.6626356473 18.0312331911
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.881591690120075
@@ 5 2 -108.737708324771660
@@ 5 3 -108.444648169485802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9779 %
Double Excitation Contribution : 4.0221 %
||T1||/||T2|| : 4.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689485 |
| 7 3 | 1 1 | 22 | | 0.689485 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.072274 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040189 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040189 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.072274 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.061261 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.045162 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061261 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.045162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1234 %
Double Excitation Contribution : 3.8766 %
||T1||/||T2|| : 4.9796
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 | | 0.639209 |
| 6 2 | 1 1 | 19 | | -0.514140 |
| 7 3 | 1 1 | 22 | | -0.514140 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058308 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041901 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.048830 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.041901 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.048830 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052264 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.052264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196085
Printed all double excitations greater than 0.039378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7749 %
Double Excitation Contribution : 8.2251 %
||T1||/||T2|| : 3.3404
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 | | 0.253472 |
| 5 1 | 1 3 | 13 | | 0.728963 |
| 6 2 | 1 1 | 19 | | 0.364560 |
| 7 3 | 1 1 | 22 | | 0.364560 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.097298 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.099524 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.099524 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066894 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.094470 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.066894 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.094470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057359
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0787948923 2.1441180869
2 0.1483183245 4.0359469121
3 0.4035725657 10.9817681417
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.028488924577175
@@ 5 2 -108.958965492376578
@@ 5 3 -108.703711251136397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5072 %
Double Excitation Contribution (+/-): 0.1404 % / 0.3524 %
||T1||/||T2|| : 14.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.697620 |
| 7 3 | 1 1 | 22 | | 0.697620 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014086 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4306 %
Double Excitation Contribution (+/-): 0.0751 % / 0.4943 %
||T1||/||T2|| : 13.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.700579 |
| 7 3 | 1 1 | 22 | | 0.700579 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.020632 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.020632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8154 %
Double Excitation Contribution (+/-): 0.1783 % / 1.0063 %
||T1||/||T2|| : 9.1331
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 | | 0.975677 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.038740 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.038740 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.023464 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.023464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021768
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2189191594 5.9570933565
2 0.4640249357 12.6267608096
3 0.6475732511 17.6213645393
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.888364657463640
@@ 6 2 -108.643258881083952
@@ 6 3 -108.459710565747201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4439 %
Double Excitation Contribution : 5.5561 %
||T1||/||T2|| : 4.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.966439 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136804 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078705 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9775 %
Double Excitation Contribution : 4.0225 %
||T1||/||T2|| : 4.8847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.964213 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080635 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.046107 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.049191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6274 %
Double Excitation Contribution : 51.3726 %
||T1||/||T2|| : 0.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.668499 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.534348 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188165 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.376836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.139467
Printed all double excitations greater than 0.143349
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725290181 4.6947533983
2 0.4106311599 11.1738422613
3 0.6477888320 17.6272307954
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.934754798754199
@@ 6 2 -108.696652656906352
@@ 6 3 -108.459494984796166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.1751 % / 0.9787 %
||T1||/||T2|| : 9.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.986811 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026195 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031880 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.0959 % / 0.7726 %
||T1||/||T2|| : 10.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975951 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.030501 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019251 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8470 %
Double Excitation Contribution (+/-): 3.4822 % / 36.6708 %
||T1||/||T2|| : 1.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.757005 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.316395 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.177252 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.470581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.154722
Printed all double excitations greater than 0.126733
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2189191594 5.9570933565
2 0.4640249357 12.6267608096
3 0.6475732511 17.6213645393
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.888364657463640
@@ 7 2 -108.643258881083952
@@ 7 3 -108.459710565747201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4439 %
Double Excitation Contribution : 5.5561 %
||T1||/||T2|| : 4.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.966439 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.072098 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136804 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078705 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194365
Printed all double excitations greater than 0.047143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9775 %
Double Excitation Contribution : 4.0225 %
||T1||/||T2|| : 4.8847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.964213 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.043895 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080635 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.046107 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.049191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6274 %
Double Excitation Contribution : 51.3726 %
||T1||/||T2|| : 0.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.668499 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.534348 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188165 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.376836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.139467
Printed all double excitations greater than 0.143349
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725290181 4.6947533983
2 0.4106311599 11.1738422613
3 0.6477888320 17.6272307954
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.934754798754199
@@ 7 2 -108.696652656906352
@@ 7 3 -108.459494984796166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.1751 % / 0.9787 %
||T1||/||T2|| : 9.2555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.986811 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021986 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026195 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031880 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1315 %
Double Excitation Contribution (+/-): 0.0959 % / 0.7726 %
||T1||/||T2|| : 10.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975951 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.020178 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.030501 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019251 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8470 %
Double Excitation Contribution (+/-): 3.4822 % / 36.6708 %
||T1||/||T2|| : 1.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.757005 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.316395 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.177252 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.470581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.154722
Printed all double excitations greater than 0.126733
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2040060231 5.5512862754
2 0.2256921287 6.1413952285
3 0.9499363624 25.8490833322
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.903277793742049
@@ 8 2 -108.881591688083361
@@ 8 3 -108.157347454435381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.694405 |
| 7 2 | 1 1 | 4 | | -0.694404 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.036400 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.034123 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.034122 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9777 %
Double Excitation Contribution : 4.0223 %
||T1||/||T2|| : 4.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689484 |
| 7 2 | 1 1 | 4 | | 0.689486 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.042537 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.042537 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.061257 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.045185 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.061257 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.045187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5550 %
Double Excitation Contribution : 99.4450 %
||T1||/||T2|| : 0.0747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.020863 |
| 7 2 | 1 1 | 4 | | 0.020877 |
| 8 1 | 1 3 | 3 | | 0.066912 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651661 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.014899
Printed all double excitations greater than 0.199444
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483175519 4.0359258901
2 0.1861464968 5.0653038445
3 0.7323926614 19.9294181032
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.958966264923376
@@ 8 2 -108.921137320003083
@@ 8 3 -108.374891155384503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4306 %
Double Excitation Contribution (+/-): 0.0751 % / 0.4943 %
||T1||/||T2|| : 13.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.700579 |
| 7 2 | 1 1 | 4 | | 0.700580 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015926 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0283 %
Double Excitation Contribution (+/-): 0.0913 % / 0.8804 %
||T1||/||T2|| : 10.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.700025 |
| 7 2 | 1 1 | 4 | | 0.700024 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.019801 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.019800 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.030415 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.022230 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.030415 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.022230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4568 %
Double Excitation Contribution (+/-): 0.3852 % / 98.1580 %
||T1||/||T2|| : 0.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.044816 |
| 8 1 | 1 3 | 3 | | -0.110690 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.688895 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.688896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.024140
Printed all double excitations greater than 0.198538
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1072838168314547
Iter. 1: Coupled cluster CC3 energy : -109.1495505447796432
Iter. 2: Coupled cluster CC3 energy : -109.1379111012377479
Iter. 3: Coupled cluster CC3 energy : -109.1394138179750826
Iter. 4: Coupled cluster CC3 energy : -109.1400070882581304
Iter. 5: Coupled cluster CC3 energy : -109.1402795518712026
Iter. 6: Coupled cluster CC3 energy : -109.1404219853841795
Iter. 7: Coupled cluster CC3 energy : -109.1404796165473243
Iter. 8: Coupled cluster CC3 energy : -109.1404859588407135
Iter. 9: Coupled cluster CC3 energy : -109.1404862987112097
Iter. 10: Coupled cluster CC3 energy : -109.1404861638303032
Iter. 11: Coupled cluster CC3 energy : -109.1404863723794136
Iter. 12: Coupled cluster CC3 energy : -109.1404863703097163
CC3 energy converged to within 0.10D-07 is -109.140486370310
Final 2-norm of the CC vector function: 3.85185486D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1072838168
Total CC3 energy: -109.1404863703
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.475740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2724423313 7.4135329529
2 0.3490101889 9.4970503428
3 0.4092983466 11.1375745654
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.868044038979960
@@ 1 2 -108.791476181431548
@@ 1 3 -108.731188023724116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3992 %
Double Excitation Contribution : 99.6008 %
||T1||/||T2|| : 0.0633
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 | | -0.040786 |
| 3 3 | 1 1 | 18 | | -0.040786 |
| 5 5 | 1 2 | 26 | | 0.014824 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394036 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394036 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.012637
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.284992 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569984 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.284992 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284993 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569984 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1066 %
Double Excitation Contribution : 99.8934 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.008603 |
| 2 2 | 1 1 | 16 | | 0.020856 |
| 2 2 | 2 1 | 17 | | -0.007162 |
| 3 3 | 1 1 | 18 | | -0.020856 |
| 3 3 | 2 1 | 19 | | 0.007162 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.223591 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.223592 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.625558 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.625557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.006531
Printed all double excitations greater than 0.199893
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= 0.409298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274183 7.460886
2 0.350556 9.539124
3 0.411593 11.200006
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= 0.411593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274129 7.459442
2 0.350504 9.537701
3 0.411517 11.197944
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.728969505932056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4036 %
Double Excitation Contribution : 99.5964 %
||T1||/||T2|| : 0.0637
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 | | -0.040968 |
| 3 3 | 1 1 | 18 | | -0.040968 |
| 5 5 | 1 2 | 26 | | 0.015262 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394086 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394086 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.768034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.012706
Printed all double excitations greater than 0.199596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285000 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569985 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284995 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569976 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1024 %
Double Excitation Contribution : 99.8976 %
||T1||/||T2|| : 0.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | -0.008261 |
| 2 2 | 1 1 | 16 | | 0.020477 |
| 2 2 | 2 1 | 17 | | -0.006968 |
| 3 3 | 1 1 | 18 | | -0.020477 |
| 3 3 | 2 1 | 19 | | 0.006968 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.218874 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.218874 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.629588 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.629588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.006400
Printed all double excitations greater than 0.199898
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= 0.350504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275660 7.501097
2 0.351869 9.574855
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= 0.351869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275627 7.500200
2 0.351839 9.574039
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.788646896631050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4079 %
Double Excitation Contribution : 99.5921 %
||T1||/||T2|| : 0.0640
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 | | -0.041148 |
| 3 3 | 1 1 | 18 | | -0.041148 |
| 5 5 | 1 2 | 26 | | 0.015669 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394118 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394118 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.012773
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.285001 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.569987 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.285000 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.284996 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.569978 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.284996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277471 7.550367
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277428 7.549212
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.863057926229800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4128 %
Double Excitation Contribution : 99.5872 %
||T1||/||T2|| : 0.0644
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 | | -0.041342 |
| 3 3 | 1 1 | 18 | | -0.041342 |
| 5 5 | 1 2 | 26 | | 0.016169 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.394182 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.394182 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.767927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012849
Printed all double excitations greater than 0.199587
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.530035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2736082251 7.4452585354
2 0.4515658809 12.2877326800
3 0.4533854012 12.3372443464
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.866878145239525
@@ 1 2 -108.688920489457857
@@ 1 3 -108.687100969140715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0991 %
Double Excitation Contribution (+/-): 0.0452 % / 99.8557 %
||T1||/||T2|| : 0.0315
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 | | -0.021875 |
| 3 3 | 1 1 | 18 | | 0.021875 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006298
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8496 %
Double Excitation Contribution (+/-): 10.8824 % / 87.2680 %
||T1||/||T2|| : 0.1373
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 | | 0.091016 |
| 2 2 | 2 1 | 17 | | -0.030507 |
| 3 3 | 1 1 | 18 | | -0.091016 |
| 3 3 | 2 1 | 19 | | 0.030507 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215753 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215753 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027200
Printed all double excitations greater than 0.198142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6648 %
Double Excitation Contribution (+/-): 80.4738 % / 16.8613 %
||T1||/||T2|| : 0.1655
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 | | 0.049085 |
| 3 3 | 1 1 | 18 | | 0.049085 |
| 5 5 | 1 2 | 26 | | 0.142534 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221569 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270828 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221569 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270828 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.032649
Printed all double excitations greater than 0.197317
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275625 7.500125
2 0.454199 12.359378
3 0.456221 12.414404
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275551 7.498138
2 0.454104 12.356802
3 0.456119 12.411632
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275554 7.498209
2 0.454107 12.356889
3 0.456123 12.411727
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.684363800061007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0993 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8556 %
||T1||/||T2|| : 0.0315
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 | | -0.021887 |
| 3 3 | 1 1 | 18 | | 0.021887 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006301
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9168 %
Double Excitation Contribution (+/-): 10.8556 % / 87.2276 %
||T1||/||T2|| : 0.1398
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 | | 0.092775 |
| 2 2 | 2 1 | 17 | | -0.030704 |
| 3 3 | 1 1 | 18 | | -0.092775 |
| 3 3 | 2 1 | 19 | | 0.030704 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027690
Printed all double excitations greater than 0.198074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7253 %
Double Excitation Contribution (+/-): 80.4440 % / 16.8307 %
||T1||/||T2|| : 0.1674
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 | | 0.050762 |
| 3 3 | 1 1 | 18 | | 0.050762 |
| 5 5 | 1 2 | 26 | | 0.143389 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.221393 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.270619 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.221393 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.270619 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.831783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.033017
Printed all double excitations greater than 0.197256
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275606 7.499619
2 0.454170 12.358598
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.686316252214368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0993 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8556 %
||T1||/||T2|| : 0.0315
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 | | -0.021888 |
| 3 3 | 1 1 | 18 | | 0.021888 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006301
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9168 %
Double Excitation Contribution (+/-): 10.8556 % / 87.2276 %
||T1||/||T2|| : 0.1398
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 | | 0.092775 |
| 2 2 | 2 1 | 17 | | -0.030704 |
| 3 3 | 1 1 | 18 | | -0.092775 |
| 3 3 | 2 1 | 19 | | 0.030704 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.215356 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.215356 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027689
Printed all double excitations greater than 0.198074
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279925 7.617137
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279826 7.614439
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.860660862482206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0996 %
Double Excitation Contribution (+/-): 0.0450 % / 99.8554 %
||T1||/||T2|| : 0.0316
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 | | -0.021923 |
| 3 3 | 1 1 | 18 | | 0.021923 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006312
Printed all double excitations greater than 0.199900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318279887 9.0294988916
2 0.4001553831 10.8887818742
3 0.4455404208 12.1237715722
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.808658381630210
@@ 2 2 -108.740330987174985
@@ 2 3 -108.694945949481252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1890 %
Double Excitation Contribution : 84.8110 %
||T1||/||T2|| : 0.4232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.382442 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.679984 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212045 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.546469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.077946
Printed all double excitations greater than 0.184186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.010139 |
| 4 3 | 1 1 | 12 | | 0.010139 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493872 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493870 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.002868
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6103 %
Double Excitation Contribution : 95.3897 %
||T1||/||T2|| : 0.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.210234 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.375209 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.821462 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.291398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.042943
Printed all double excitations greater than 0.195335
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= 0.445540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335515 9.129819
2 0.403933 10.991576
3 0.449248 12.224666
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= 0.449248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335384 9.126264
2 0.403796 10.987856
3 0.449115 12.221049
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= 0.449115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335389 9.126400
2 0.403801 10.987990
3 0.449120 12.221175
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.691366423767207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7843 %
Double Excitation Contribution : 84.2157 %
||T1||/||T2|| : 0.4329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.390014 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.678153 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211197 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.543819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079459
Printed all double excitations greater than 0.183538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.010173 |
| 4 3 | 1 1 | 12 | | 0.010173 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493778 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.002877
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0709 %
Double Excitation Contribution : 94.9291 %
||T1||/||T2|| : 0.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.220806 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.368062 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.819664 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.296793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.045037
Printed all double excitations greater than 0.194863
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= 0.403801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336976 9.169593
2 0.405442 11.032643
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= 0.405442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336920 9.168068
2 0.405384 11.031050
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.735102728873642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0391 %
Double Excitation Contribution : 83.9609 %
||T1||/||T2|| : 0.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.393209 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.677376 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210843 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.542668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080098
Printed all double excitations greater than 0.183260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution : 99.9792 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.010191 |
| 4 3 | 1 1 | 12 | | 0.010191 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493738 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493738 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493738 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002882
Printed all double excitations greater than 0.199979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339205 9.230230
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339131 9.228229
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.801355169105165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4202 %
Double Excitation Contribution : 83.5798 %
||T1||/||T2|| : 0.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.397941 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.676235 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210330 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.540897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.081044
Printed all double excitations greater than 0.182844
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.460735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3139948564 8.5442346778
2 0.3384876654 9.2107179123
3 0.3704732156 10.0810890100
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.826491513896741
@@ 2 2 -108.801998704953547
@@ 2 3 -108.770013154681507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1824 %
Double Excitation Contribution (+/-): 9.4970 % / 86.3206 %
||T1||/||T2|| : 0.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.084163 |
| 6 5 | 1 2 | 16 | | -0.182068 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601248 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.300329 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.674966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040902
Printed all double excitations greater than 0.195773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3474 %
Double Excitation Contribution (+/-): 15.4027 % / 31.2499 %
||T1||/||T2|| : 1.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.724947 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.212345 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.386793 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.448556 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.220698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.146079
Printed all double excitations greater than 0.136605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1283 %
Double Excitation Contribution (+/-): 0.1084 % / 99.7633 %
||T1||/||T2|| : 0.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.025329 |
| 4 3 | 1 1 | 12 | | 0.025329 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494060 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494056 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494061 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007164
Printed all double excitations greater than 0.199872
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= 0.370473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317427 8.637637
2 0.341675 9.297437
3 0.373917 10.174788
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= 0.373917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317302 8.634222
2 0.341558 9.294259
3 0.373790 10.171352
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= 0.373790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317307 8.634350
2 0.341560 9.294317
3 0.373795 10.171479
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.766691400718813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1336 %
Double Excitation Contribution (+/-): 9.4348 % / 86.4315 %
||T1||/||T2|| : 0.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.084677 |
| 6 5 | 1 2 | 16 | | -0.180457 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.601030 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.299358 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.675980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040663
Printed all double excitations greater than 0.195823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6573 %
Double Excitation Contribution (+/-): 14.5112 % / 29.8315 %
||T1||/||T2|| : 1.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.740474 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.215535 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.375316 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.437772 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.207281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.149208
Printed all double excitations greater than 0.133181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1295 %
Double Excitation Contribution (+/-): 0.1082 % / 99.7622 %
||T1||/||T2|| : 0.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.025450 |
| 4 3 | 1 1 | 12 | | 0.025450 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494038 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494037 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.494039 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.494038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007198
Printed all double excitations greater than 0.199870
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= 0.341560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318475 8.666146
2 0.342624 9.323275
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= 0.342624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318436 8.665096
2 0.342607 9.322812
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.797879338465165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1205 %
Double Excitation Contribution (+/-): 9.4082 % / 86.4713 %
||T1||/||T2|| : 0.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.084872 |
| 6 5 | 1 2 | 16 | | -0.179989 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600926 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298936 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040598
Printed all double excitations greater than 0.195836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4754 %
Double Excitation Contribution (+/-): 14.1938 % / 29.3308 %
||T1||/||T2|| : 1.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.745897 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.216346 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.371147 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.433880 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.202678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.150300
Printed all double excitations greater than 0.131946
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319293 8.688411
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319263 8.687580
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.821223655731373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1078 %
Double Excitation Contribution (+/-): 9.4111 % / 86.4810 %
||T1||/||T2|| : 0.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.085002 |
| 6 5 | 1 2 | 16 | | -0.179568 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.600927 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.298994 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.676423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040536
Printed all double excitations greater than 0.195849
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3318277884 9.0294934410
2 0.4001553909 10.8887820852
3 0.4455405246 12.1237743967
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.808658581936527
@@ 3 2 -108.740330979419383
@@ 3 3 -108.694945845684103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1889 %
Double Excitation Contribution : 84.8111 %
||T1||/||T2|| : 0.4232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.382440 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212044 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.679985 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.546470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.077946
Printed all double excitations greater than 0.184186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.010139 |
| 4 2 | 1 1 | 7 | | -0.010139 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493870 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493873 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493870 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.002868
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6098 %
Double Excitation Contribution : 95.3902 %
||T1||/||T2|| : 0.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.210222 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.375205 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.291398 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.821466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.042941
Printed all double excitations greater than 0.195336
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= 0.445541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335515 9.129818
2 0.403933 10.991576
3 0.449248 12.224666
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= 0.449248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335384 9.126264
2 0.403796 10.987856
3 0.449115 12.221048
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= 0.449115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335389 9.126400
2 0.403801 10.987990
3 0.449120 12.221175
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.691366427417961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7843 %
Double Excitation Contribution : 84.2157 %
||T1||/||T2|| : 0.4329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.390014 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211197 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.678153 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.543819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079459
Printed all double excitations greater than 0.183538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.010173 |
| 4 2 | 1 1 | 7 | | -0.010173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493778 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493778 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493778 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.002877
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0709 %
Double Excitation Contribution : 94.9291 %
||T1||/||T2|| : 0.2311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.220807 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.368062 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.296793 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.819664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.045037
Printed all double excitations greater than 0.194863
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= 0.403801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336976 9.169593
2 0.405442 11.032636
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= 0.405442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336920 9.168069
2 0.405383 11.031043
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.735102976558480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0391 %
Double Excitation Contribution : 83.9609 %
||T1||/||T2|| : 0.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.393209 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210843 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.677376 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.542668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.080098
Printed all double excitations greater than 0.183260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution : 99.9792 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.010192 |
| 4 2 | 1 1 | 7 | | -0.010192 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493737 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493737 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493737 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002883
Printed all double excitations greater than 0.199979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339205 9.230230
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339131 9.228229
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.801355169106088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4202 %
Double Excitation Contribution : 83.5798 %
||T1||/||T2|| : 0.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.397941 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210330 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.676235 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.540897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.081044
Printed all double excitations greater than 0.182844
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.446637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3145482370 8.5592929284
2 0.3390093131 9.2249126685
3 0.3710291817 10.0962176150
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.825938133354398
@@ 3 2 -108.801477057248746
@@ 3 3 -108.769457188658748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1738 %
Double Excitation Contribution (+/-): 9.4868 % / 86.3394 %
||T1||/||T2|| : 0.2087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.084240 |
| 7 5 | 1 2 | 16 | | 0.181791 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601211 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.300171 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040860
Printed all double excitations greater than 0.195782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7323 %
Double Excitation Contribution (+/-): 15.2550 % / 31.0127 %
||T1||/||T2|| : 1.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.727558 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.446783 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.212880 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.384916 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.218488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.146605
Printed all double excitations greater than 0.136041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1285 %
Double Excitation Contribution (+/-): 0.1084 % / 99.7631 %
||T1||/||T2|| : 0.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.025349 |
| 4 2 | 1 1 | 7 | | -0.025349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494055 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494055 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494055 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007170
Printed all double excitations greater than 0.199871
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= 0.371029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317407 8.637088
2 0.341656 9.296923
3 0.373897 10.174244
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= 0.373897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317303 8.634242
2 0.341559 9.294293
3 0.373791 10.171364
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= 0.373791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317307 8.634350
2 0.341561 9.294341
3 0.373795 10.171470
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.766691702167776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1333 %
Double Excitation Contribution (+/-): 9.4355 % / 86.4311 %
||T1||/||T2|| : 0.2076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.084677 |
| 7 5 | 1 2 | 16 | | 0.180449 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.601031 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.299370 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.675976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040661
Printed all double excitations greater than 0.195823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6576 %
Double Excitation Contribution (+/-): 14.5105 % / 29.8319 %
||T1||/||T2|| : 1.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.740476 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.437778 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.215524 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.375307 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.207293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.149208
Printed all double excitations greater than 0.133180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1295 %
Double Excitation Contribution (+/-): 0.1082 % / 99.7623 %
||T1||/||T2|| : 0.0360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.025445 |
| 4 2 | 1 1 | 7 | | -0.025445 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494039 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494039 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494039 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007197
Printed all double excitations greater than 0.199870
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= 0.341561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318475 8.666145
2 0.342624 9.323279
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= 0.342624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318436 8.665095
2 0.342607 9.322816
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.797879170999778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1206 %
Double Excitation Contribution (+/-): 9.4082 % / 86.4712 %
||T1||/||T2|| : 0.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.084873 |
| 7 5 | 1 2 | 16 | | 0.179992 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600923 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298936 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040599
Printed all double excitations greater than 0.195836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4750 %
Double Excitation Contribution (+/-): 14.1941 % / 29.3309 %
||T1||/||T2|| : 1.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.745895 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.433882 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.216343 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.371150 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.202679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.150300
Printed all double excitations greater than 0.131947
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319293 8.688411
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319263 8.687580
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.821223682747359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1079 %
Double Excitation Contribution (+/-): 9.4111 % / 86.4810 %
||T1||/||T2|| : 0.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.085002 |
| 7 5 | 1 2 | 16 | | 0.179570 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.600926 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.298993 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.676424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040536
Printed all double excitations greater than 0.195849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.483990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3488136025 9.4917009556
2 0.4090036570 11.1295556548
3 0.4266045802 11.6085011385
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.791672767796896
@@ 4 2 -108.731482713276222
@@ 4 3 -108.713881790075376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0548 %
Double Excitation Contribution : 99.9452 %
||T1||/||T2|| : 0.0234
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 | | 0.014945 |
| 2 3 | 2 1 | 7 | | -0.005135 |
| 3 2 | 1 1 | 4 | | 0.014945 |
| 3 2 | 2 1 | 5 | | -0.005135 |
| 4 1 | 1 3 | 3 | | 0.006182 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.257931 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.286583 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.607033 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.286583 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.607033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.004681
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9067 %
Double Excitation Contribution : 99.0933 %
||T1||/||T2|| : 0.0957
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 | | 0.064003 |
| 2 3 | 2 1 | 7 | | -0.020140 |
| 3 2 | 1 1 | 4 | | 0.064003 |
| 3 2 | 2 1 | 5 | | -0.020140 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.334936 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.612821 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.612820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.019044
Printed all double excitations greater than 0.199091
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350159 9.528312
2 0.411009 11.184113
3 0.428128 11.649957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350124 9.527354
2 0.410957 11.182710
3 0.428089 11.648881
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.712397847758723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495087 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495087 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495087 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0530 %
Double Excitation Contribution : 99.9470 %
||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 3 | 1 1 | 6 | | 0.014728 |
| 2 3 | 2 1 | 7 | | -0.005020 |
| 3 2 | 1 1 | 4 | | 0.014728 |
| 3 2 | 2 1 | 5 | | -0.005020 |
| 4 1 | 1 3 | 3 | | 0.005970 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.248574 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.291827 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606608 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.291828 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004604
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9321 %
Double Excitation Contribution : 99.0679 %
||T1||/||T2|| : 0.0970
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 | | 0.064932 |
| 2 3 | 2 1 | 7 | | -0.020334 |
| 3 2 | 1 1 | 4 | | 0.064932 |
| 3 2 | 2 1 | 5 | | -0.020334 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.332102 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.610935 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.610934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.019309
Printed all double excitations greater than 0.199066
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= 0.410957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350517 9.538058
2 0.411536 11.198457
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= 0.411536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350504 9.537698
2 0.411516 11.197933
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.728969885761913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0526 %
Double Excitation Contribution : 99.9474 %
||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 3 | 1 1 | 6 | | 0.014673 |
| 2 3 | 2 1 | 7 | | -0.004991 |
| 3 2 | 1 1 | 4 | | 0.014673 |
| 3 2 | 2 1 | 5 | | -0.004991 |
| 4 1 | 1 3 | 3 | | 0.005914 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.246083 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.293237 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.606470 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.293237 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.606470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004585
Printed all double excitations greater than 0.199947
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351868 9.574821
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351838 9.574004
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.788648192629537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.495088 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495088 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.495088 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.495088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.501559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2743697453 7.4659805545
2 0.3262148166 8.8767567085
3 0.4301539488 11.7050843712
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.866116625024802
@@ 4 2 -108.814271553744476
@@ 4 3 -108.710332421473709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0992 %
Double Excitation Contribution (+/-): 0.0452 % / 99.8556 %
||T1||/||T2|| : 0.0315
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 | | 0.021884 |
| 3 2 | 1 1 | 4 | | 0.021884 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490363 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494526 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490363 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006300
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2735 %
Double Excitation Contribution (+/-): 0.1464 % / 99.5801 %
||T1||/||T2|| : 0.0524
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 | | 0.036321 |
| 3 2 | 1 1 | 4 | | -0.036321 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.470876 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.505592 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.470876 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.505592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010459
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9706 %
Double Excitation Contribution (+/-): 3.6397 % / 95.3897 %
||T1||/||T2|| : 0.0990
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 | | -0.065497 |
| 2 3 | 2 1 | 7 | | 0.023733 |
| 3 2 | 1 1 | 4 | | 0.065497 |
| 3 2 | 2 1 | 5 | | -0.023733 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.762162 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.327554 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.219379 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.327554 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.219379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.019704
Printed all double excitations greater than 0.199027
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276215 7.516194
2 0.328496 8.938831
3 0.432974 11.781831
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276144 7.514249
2 0.328409 8.936455
3 0.432867 11.778900
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276146 7.514323
2 0.328412 8.936546
3 0.432871 11.779009
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.707615725860421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0992 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8557 %
||T1||/||T2|| : 0.0315
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 | | 0.021878 |
| 3 2 | 1 1 | 4 | | 0.021878 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490427 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494468 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490427 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006299
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2757 %
Double Excitation Contribution (+/-): 0.1439 % / 99.5804 %
||T1||/||T2|| : 0.0526
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 | | 0.036466 |
| 3 2 | 1 1 | 4 | | -0.036466 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.472075 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.504879 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.472075 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.504879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.010502
Printed all double excitations greater than 0.199724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0394 %
Double Excitation Contribution (+/-): 3.7900 % / 95.1705 %
||T1||/||T2|| : 0.1025
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 | | -0.067857 |
| 2 3 | 2 1 | 7 | | 0.024342 |
| 3 2 | 1 1 | 4 | | 0.067857 |
| 3 2 | 2 1 | 5 | | -0.024342 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.751932 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.331183 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.228128 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.331183 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.228128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.020390
Printed all double excitations greater than 0.198958
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= 0.328412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278698 7.583761
2 0.331525 9.021242
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= 0.331525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278624 7.581752
2 0.331436 9.018831
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.809050418684095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0994 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8555 %
||T1||/||T2|| : 0.0315
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 | | 0.021900 |
| 3 2 | 1 1 | 4 | | 0.021900 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490615 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494285 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490615 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006305
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2793 %
Double Excitation Contribution (+/-): 0.1406 % / 99.5802 %
||T1||/||T2|| : 0.0529
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 | | 0.036692 |
| 3 2 | 1 1 | 4 | | -0.036692 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.473706 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.503861 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.473706 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.503861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.010570
Printed all double excitations greater than 0.199721
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279856 7.615260
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279827 7.614490
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.860658996414870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0994 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8555 %
||T1||/||T2|| : 0.0315
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 | | 0.021902 |
| 3 2 | 1 1 | 4 | | 0.021902 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.490644 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494258 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.490644 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006306
Printed all double excitations greater than 0.199901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.662636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891383510 5.1467163381
2 0.2686895605 7.3114148650
3 0.5750185443 15.6470505356
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.951348019300667
@@ 5 2 -108.871796809770174
@@ 5 3 -108.565467826053904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4545 %
Double Excitation Contribution : 3.5455 %
||T1||/||T2|| : 5.2158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692719 |
| 7 3 | 1 1 | 22 | | 0.692719 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039162 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040395 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040395 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039162 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.070184 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.053273 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.070184 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.053273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9516 %
Double Excitation Contribution : 3.0484 %
||T1||/||T2|| : 5.6395
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 | | 0.393286 |
| 6 2 | 1 1 | 19 | | -0.628830 |
| 7 3 | 1 1 | 22 | | -0.628830 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.038366 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042929 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042929 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063177 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0902 %
Double Excitation Contribution : 8.9098 %
||T1||/||T2|| : 3.1974
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 | | 0.863355 |
| 6 2 | 1 1 | 19 | | 0.233490 |
| 7 3 | 1 1 | 22 | | 0.233490 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115586 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101030 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101030 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061781 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.095746 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061781 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.095746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.190882
Printed all double excitations greater than 0.059699
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= 0.575019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192990 5.251534
2 0.280301 7.627375
3 0.579959 15.781475
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= 0.579959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192790 5.246094
2 0.279709 7.611270
3 0.579694 15.774271
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= 0.579694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192801 5.246379
2 0.279739 7.612072
3 0.579707 15.774628
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.560779445992395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4326 %
Double Excitation Contribution : 3.5674 %
||T1||/||T2|| : 5.1992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692583 |
| 7 3 | 1 1 | 22 | | 0.692583 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041004 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040417 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040417 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041004 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069890 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.052937 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069890 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196400
Printed all double excitations greater than 0.037775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8880 %
Double Excitation Contribution : 3.1120 %
||T1||/||T2|| : 5.5798
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 | | 0.414077 |
| 6 2 | 1 1 | 19 | | -0.621864 |
| 7 3 | 1 1 | 22 | | -0.621864 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.040304 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.043681 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.043681 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062989 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0784 %
Double Excitation Contribution : 8.9216 %
||T1||/||T2|| : 3.1951
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 | | 0.856154 |
| 6 2 | 1 1 | 19 | | 0.243687 |
| 7 3 | 1 1 | 22 | | 0.243687 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.115029 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.101276 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.101276 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062582 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.096339 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062582 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.096339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190870
Printed all double excitations greater than 0.059738
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= 0.279739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202786 5.518075
2 0.306314 8.335231
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= 0.306314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202055 5.498190
2 0.304538 8.286904
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= 0.304538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202102 5.499488
2 0.304660 8.290216
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= 0.304660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202099 5.499399
2 0.304652 8.290014
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.835833957703784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3798 %
Double Excitation Contribution : 3.6202 %
||T1||/||T2|| : 5.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692242 |
| 7 3 | 1 1 | 22 | | 0.692242 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045488 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040432 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040432 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045488 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.069034 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051975 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.069034 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7196 %
Double Excitation Contribution : 3.2804 %
||T1||/||T2|| : 5.4299
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 | | 0.464911 |
| 6 2 | 1 1 | 19 | | -0.602986 |
| 7 3 | 1 1 | 22 | | -0.602986 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.044971 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.045492 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.045492 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062109 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036224
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204788 5.572564
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204724 5.570827
Converged root to diff. 0.000064 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.935762255521169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3656 %
Double Excitation Contribution : 3.6344 %
||T1||/||T2|| : 5.1492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692144 |
| 7 3 | 1 1 | 22 | | 0.692144 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.046759 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040419 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040419 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.046759 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.068745 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.051660 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.068745 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038128
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0802005377 2.1823676443
2 0.1357234262 3.6932222961
3 0.3959481876 10.7742982603
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.060285832641284
@@ 5 2 -109.004762944127890
@@ 5 3 -108.744538182698690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4765 %
Double Excitation Contribution (+/-): 0.1283 % / 0.3952 %
||T1||/||T2|| : 13.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698914 |
| 7 3 | 1 1 | 22 | | 0.698914 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016342 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4642 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4539 %
||T1||/||T2|| : 13.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.701825 |
| 7 3 | 1 1 | 22 | | 0.701825 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6030 %
Double Excitation Contribution (+/-): 0.1851 % / 1.2119 %
||T1||/||T2|| : 8.4014
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 | | 0.976058 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042006 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042006 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030854 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023639
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= 0.395948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080260 2.183991
2 0.135886 3.697659
3 0.396005 10.775835
Converged root to diff. -0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.744481721954187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4767 %
Double Excitation Contribution (+/-): 0.1282 % / 0.3951 %
||T1||/||T2|| : 13.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698910 |
| 7 3 | 1 1 | 22 | | 0.698910 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016346 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4642 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4539 %
||T1||/||T2|| : 13.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.701825 |
| 7 3 | 1 1 | 22 | | 0.701825 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.015003 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.015003 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016385 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6030 %
Double Excitation Contribution (+/-): 0.1851 % / 1.2119 %
||T1||/||T2|| : 8.4014
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 | | 0.976057 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042007 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042007 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.030855 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.030855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023639
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= 0.135886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081903 2.228700
2 0.140685 3.828234
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= 0.140685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081879 2.228038
2 0.140611 3.826227
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.999875105100855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.1277 % / 0.3924 %
||T1||/||T2|| : 13.8304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698763 |
| 7 3 | 1 1 | 22 | | 0.698763 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016153 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4614 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4580 %
||T1||/||T2|| : 13.5888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.701711 |
| 7 3 | 1 1 | 22 | | 0.701711 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014944 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014944 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016275 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014678
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082199 2.236738
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.082199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082197 2.236696
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.058289304027312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.1275 % / 0.3920 %
||T1||/||T2|| : 13.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.698741 |
| 7 3 | 1 1 | 22 | | 0.698741 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016129 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014414
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.647573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019196583 5.4945134003
2 0.4387271028 11.9383717572
3 0.5798746281 15.7791912998
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.938566712055945
@@ 6 2 -108.701759267523443
@@ 6 3 -108.560611742175695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0399 %
Double Excitation Contribution : 5.9601 %
||T1||/||T2|| : 3.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965754 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140701 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081016 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0673 %
Double Excitation Contribution : 4.9327 %
||T1||/||T2|| : 4.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.961408 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.116381 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050680 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6663 %
Double Excitation Contribution : 66.3337 %
||T1||/||T2|| : 0.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.146351 |
| 6 1 | 1 2 | 4 | | 0.541559 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.612010 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.230384 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.116045
Printed all double excitations greater than 0.162891
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= 0.579875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203421 5.535372
2 0.440575 11.988663
3 0.583044 15.865434
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= 0.583044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203356 5.533588
2 0.440495 11.986492
3 0.582903 15.861603
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= 0.582903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203359 5.533666
2 0.440499 11.986589
3 0.582910 15.861792
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.557576215101165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0227 %
Double Excitation Contribution : 5.9773 %
||T1||/||T2|| : 3.9661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965636 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141242 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081391 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1155 %
Double Excitation Contribution : 4.8845 %
||T1||/||T2|| : 4.4128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.961579 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114843 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050191 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1519 %
Double Excitation Contribution : 65.8481 %
||T1||/||T2|| : 0.7202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | -0.144348 |
| 6 1 | 1 2 | 4 | | 0.546037 |
| 6 1 | 1 3 | 7 | | -0.118297 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.609200 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.227927 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.116879
Printed all double excitations greater than 0.162294
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= 0.440499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206067 5.607376
2 0.443872 12.078378
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= 0.443872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206011 5.605856
2 0.443799 12.076392
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.696687109749263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0003 %
Double Excitation Contribution : 5.9997 %
||T1||/||T2|| : 3.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965467 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142085 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081930 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193908
Printed all double excitations greater than 0.048988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2031 %
Double Excitation Contribution : 4.7969 %
||T1||/||T2|| : 4.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.961897 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.112043 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049288 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043804
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209569 5.702657
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209522 5.701388
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.930964199888408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9929 %
Double Excitation Contribution : 6.0071 %
||T1||/||T2|| : 3.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965351 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.142778 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.082341 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.062304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193900
Printed all double excitations greater than 0.049019
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.647789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580568113 4.3009446183
2 0.3913082171 10.6480382409
3 0.5604422949 15.2504106144
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.982429559044689
@@ 6 2 -108.749178153178704
@@ 6 3 -108.580044075396273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7811 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0124 %
||T1||/||T2|| : 9.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988319 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024006 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026028 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049796 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.0929 % / 0.9112 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.978868 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.041110 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023702 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021443 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5090 %
Double Excitation Contribution (+/-): 12.9944 % / 72.4965 %
||T1||/||T2|| : 0.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.097175 |
| 6 1 | 1 2 | 4 | | 0.357187 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.573146 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.344475 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.589240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.076181
Printed all double excitations greater than 0.184923
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= 0.560442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159890 4.350835
2 0.393305 10.702380
3 0.565021 15.375013
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= 0.565021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159805 4.348510
2 0.393212 10.699834
3 0.564793 15.368813
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= 0.564793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159809 4.348627
2 0.393216 10.699960
3 0.564805 15.369115
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.575681779183157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7791 %
Double Excitation Contribution (+/-): 0.2053 % / 1.0156 %
||T1||/||T2|| : 8.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988239 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024142 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026594 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049971 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9017 %
||T1||/||T2|| : 9.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.978774 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.040509 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023456 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021282 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.029099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5582 %
Double Excitation Contribution (+/-): 12.6045 % / 71.8373 %
||T1||/||T2|| : 0.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.097336 |
| 6 1 | 1 2 | 4 | | 0.372089 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.566229 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.339295 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.591460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.078888
Printed all double excitations greater than 0.183784
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= 0.393216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162779 4.429432
2 0.396525 10.790003
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= 0.396525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162731 4.428126
2 0.396471 10.788538
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.744014883226995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7775 %
Double Excitation Contribution (+/-): 0.2030 % / 1.0195 %
||T1||/||T2|| : 8.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024333 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.027450 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050195 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.0930 % / 0.8854 %
||T1||/||T2|| : 10.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.978613 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.039465 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.023042 |
| 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.021021 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165849 4.512981
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165815 4.512063
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.974671085119908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7796 %
Double Excitation Contribution (+/-): 0.1999 % / 1.0205 %
||T1||/||T2|| : 8.9967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.987995 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024481 |
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028241 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.050304 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022094
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.647573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019196583 5.4945134003
2 0.4387271028 11.9383717572
3 0.5798746281 15.7791912998
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.938566712055959
@@ 7 2 -108.701759267523428
@@ 7 3 -108.560611742175695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0399 %
Double Excitation Contribution : 5.9601 %
||T1||/||T2|| : 3.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965754 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082151 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140701 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081016 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193948
Printed all double excitations greater than 0.048827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0673 %
Double Excitation Contribution : 4.9327 %
||T1||/||T2|| : 4.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.961408 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049687 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.116381 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050680 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6663 %
Double Excitation Contribution : 66.3337 %
||T1||/||T2|| : 0.7124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.146351 |
| 7 1 | 1 2 | 4 | | 0.541559 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.612010 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.230384 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.116045
Printed all double excitations greater than 0.162891
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= 0.579875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203421 5.535372
2 0.440575 11.988663
3 0.583044 15.865434
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= 0.583044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203356 5.533588
2 0.440495 11.986492
3 0.582903 15.861603
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= 0.582903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203359 5.533666
2 0.440499 11.986589
3 0.582910 15.861792
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.557576215101165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0227 %
Double Excitation Contribution : 5.9773 %
||T1||/||T2|| : 3.9661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965636 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081886 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141242 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081391 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1155 %
Double Excitation Contribution : 4.8845 %
||T1||/||T2|| : 4.4128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.961579 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049509 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114843 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050191 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1519 %
Double Excitation Contribution : 65.8481 %
||T1||/||T2|| : 0.7202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | -0.144348 |
| 7 1 | 1 2 | 4 | | 0.546037 |
| 7 1 | 1 3 | 7 | | -0.118297 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.609200 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.227927 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.116879
Printed all double excitations greater than 0.162294
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= 0.440499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206067 5.607376
2 0.443872 12.078378
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= 0.443872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206011 5.605856
2 0.443799 12.076392
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.696687109749263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0003 %
Double Excitation Contribution : 5.9997 %
||T1||/||T2|| : 3.9582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965467 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081358 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142085 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081930 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193908
Printed all double excitations greater than 0.048988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2031 %
Double Excitation Contribution : 4.7969 %
||T1||/||T2|| : 4.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.961897 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.049186 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.112043 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049288 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.055900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043804
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209569 5.702657
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209522 5.701388
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.930964199888408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9929 %
Double Excitation Contribution : 6.0071 %
||T1||/||T2|| : 3.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965351 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080589 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.142778 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.082341 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.062304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193900
Printed all double excitations greater than 0.049019
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.647789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1580568113 4.3009446183
2 0.3913082171 10.6480382409
3 0.5604422949 15.2504106144
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.982429559044689
@@ 7 2 -108.749178153178704
@@ 7 3 -108.580044075396273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7811 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0124 %
||T1||/||T2|| : 9.0023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988319 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026845 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024006 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026028 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049796 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9959 %
Double Excitation Contribution (+/-): 0.0929 % / 0.9112 %
||T1||/||T2|| : 9.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.978868 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023801 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.041110 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023702 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021443 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5090 %
Double Excitation Contribution (+/-): 12.9944 % / 72.4965 %
||T1||/||T2|| : 0.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.097175 |
| 7 1 | 1 2 | 4 | | 0.357187 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.573146 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.344475 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.589240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.076181
Printed all double excitations greater than 0.184923
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= 0.560442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159890 4.350835
2 0.393305 10.702380
3 0.565021 15.375013
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= 0.565021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159805 4.348510
2 0.393212 10.699834
3 0.564793 15.368813
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= 0.564793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159809 4.348627
2 0.393216 10.699960
3 0.564805 15.369115
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.575681779183157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7791 %
Double Excitation Contribution (+/-): 0.2053 % / 1.0156 %
||T1||/||T2|| : 8.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988239 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026653 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024142 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026594 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049971 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0053 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9017 %
||T1||/||T2|| : 9.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.978774 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023646 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.040509 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023456 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021282 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.029099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5582 %
Double Excitation Contribution (+/-): 12.6045 % / 71.8373 %
||T1||/||T2|| : 0.4292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.097336 |
| 7 1 | 1 2 | 4 | | 0.372089 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.566229 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.339295 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.591460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.078888
Printed all double excitations greater than 0.183784
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= 0.393216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162779 4.429432
2 0.396525 10.790003
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= 0.396525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162731 4.428126
2 0.396471 10.788538
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.744014883226995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7775 %
Double Excitation Contribution (+/-): 0.2030 % / 1.0195 %
||T1||/||T2|| : 8.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.988113 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026310 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024333 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.027450 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050195 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.0930 % / 0.8854 %
||T1||/||T2|| : 10.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.978613 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.023386 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.039465 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.023042 |
| 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.021021 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165849 4.512981
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165815 4.512063
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.974671085119908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7796 %
Double Excitation Contribution (+/-): 0.1999 % / 1.0205 %
||T1||/||T2|| : 8.9967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.987995 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025937 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024481 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028241 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.050304 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022094
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.949936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1493736413 4.0646635432
2 0.1707343496 4.6459179852
3 0.7779521685 21.1691553539
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991112729047998
@@ 8 2 -108.969752020695026
@@ 8 3 -108.362534201814555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1888 %
Double Excitation Contribution : 1.8112 %
||T1||/||T2|| : 7.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698798 |
| 7 2 | 1 1 | 4 | | -0.698799 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006320 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006320 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010341 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010341 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.009946 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007219 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.009946 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007219 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014326 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014326 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012207 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005507 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018416 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.006326 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018687 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.010138 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014474 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016497 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015970 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012207 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005507 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018687 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.010138 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018416 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.006325 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014474 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015970 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016497 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009802 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009802 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022374 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005424 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022374 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007610 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005797 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006446 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005572 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009235 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007012 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013661 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009235 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005880 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005897 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011275 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006679 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007555 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011275 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024389 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008761 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007555 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024389 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006679 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007857 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006757 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005424 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022374 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022374 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007610 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005797 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006446 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005572 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007012 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013661 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009235 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009235 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005880 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006679 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005897 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011275 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007555 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011275 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008761 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024389 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006679 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007555 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024389 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007857 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006757 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012207 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014474 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007884 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012321 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005507 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016302 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008559 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019714 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008280 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007051 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007175 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.008011 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020241 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008082 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006534 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006926 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005507 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012207 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.008011 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016301 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008559 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020241 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008280 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007051 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007175 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006926 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006534 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014474 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019714 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007884 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012321 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.005383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5694 %
Double Excitation Contribution : 3.4306 %
||T1||/||T2|| : 5.3056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693388 |
| 7 2 | 1 1 | 4 | | 0.693388 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.071275 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.054601 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.071275 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.054601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8217 %
Double Excitation Contribution : 99.1783 %
||T1||/||T2|| : 0.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.051287 |
| 7 2 | 1 1 | 4 | | 0.051298 |
| 8 1 | 1 3 | 3 | | 0.052756 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.687499 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.687085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.018129
Printed all double excitations greater than 0.199177
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= 0.777952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162637 4.425584
2 0.183057 4.981235
3 0.800047 21.770394
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= 0.800047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161223 4.387104
2 0.181726 4.945029
3 0.797583 21.703345
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= 0.797583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161383 4.391458
2 0.181877 4.949123
3 0.797863 21.710953
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= 0.797863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161366 4.390983
2 0.181861 4.948676
3 0.797831 21.710092
Converged root to diff. 0.000032 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.342655154123406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1079 %
Double Excitation Contribution : 1.8921 %
||T1||/||T2|| : 7.2007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698356 |
| 7 2 | 1 1 | 4 | | -0.698356 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006317 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006317 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010507 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010507 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010512 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007475 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010512 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007475 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014425 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014425 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012233 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005530 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.021533 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.007621 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.021328 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011311 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014495 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016624 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016035 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012233 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005530 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.021328 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011311 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.021533 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.007621 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014495 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016035 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016624 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009861 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009861 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022431 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005509 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022431 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007638 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005727 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006449 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005603 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009303 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007031 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013707 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009303 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005901 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005862 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011441 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006696 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007518 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011441 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024446 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008781 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007518 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024446 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006696 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007885 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006798 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005509 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022431 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022431 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007638 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005727 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006449 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005603 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007031 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013707 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009303 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009303 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005901 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006696 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005862 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011441 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007518 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011441 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008781 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024446 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006696 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007518 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024446 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007885 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006798 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012233 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007219 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014495 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007896 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012322 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005530 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014992 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008579 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019747 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007097 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007173 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.007014 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.009170 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020337 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008111 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006512 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006903 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005530 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007219 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.007014 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012233 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.009170 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014992 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008579 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020337 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007097 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007173 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006903 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006512 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014495 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019747 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007896 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012322 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.005502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4993 %
Double Excitation Contribution : 3.5007 %
||T1||/||T2|| : 5.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692987 |
| 7 2 | 1 1 | 4 | | 0.692987 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.070686 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.053873 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.070686 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.053873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196468
Printed all double excitations greater than 0.037420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7493 %
Double Excitation Contribution : 99.2507 %
||T1||/||T2|| : 0.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.046852 |
| 7 2 | 1 1 | 4 | | 0.046864 |
| 8 1 | 1 3 | 3 | | 0.054140 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685184 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.017312
Printed all double excitations greater than 0.199249
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= 0.181861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185690 5.052871
2 0.205281 5.585980
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= 0.205281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185110 5.037087
2 0.204709 5.570424
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= 0.204709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185123 5.037463
2 0.204723 5.570794
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.935763450366679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9238 %
Double Excitation Contribution : 2.0762 %
||T1||/||T2|| : 6.8677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697334 |
| 7 2 | 1 1 | 4 | | -0.697334 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010942 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010942 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011705 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007995 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011705 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007995 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014660 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014660 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012247 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027131 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009850 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026041 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013334 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016811 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016090 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012247 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026041 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013334 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027131 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009850 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016090 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016811 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010038 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010038 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007628 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006430 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009427 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013776 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009427 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005935 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005807 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005769 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011743 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007432 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011743 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008809 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007432 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007940 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006882 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007628 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006430 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013776 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009427 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009427 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005935 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005807 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005769 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011743 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007432 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011743 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008809 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007432 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007940 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006882 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012247 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013212 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007759 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007893 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012266 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012142 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008613 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019663 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008306 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007195 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007151 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012122 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011243 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020384 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008166 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006461 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006847 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013212 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007759 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012122 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012247 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011243 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012142 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008613 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020384 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008306 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007195 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007151 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006847 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006461 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019663 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007893 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012266 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.005764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3660 %
Double Excitation Contribution : 3.6340 %
||T1||/||T2|| : 5.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692147 |
| 7 2 | 1 1 | 4 | | 0.692147 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068754 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.051668 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068754 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.051668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038126
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185610 5.050707
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185599 5.050395
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.954887771473580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9199 %
Double Excitation Contribution : 2.0801 %
||T1||/||T2|| : 6.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697312 |
| 7 2 | 1 1 | 4 | | -0.697312 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006340 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006340 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010951 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010951 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.011731 |
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.008007 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.011731 |
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.008007 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014664 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014664 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012246 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027236 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009894 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026130 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.013373 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014493 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016810 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016087 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012246 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026130 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.013373 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027236 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009894 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014493 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016087 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016810 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010042 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010042 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022496 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022496 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007627 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006428 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.009429 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007057 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013777 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.009429 |
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005936 |
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | 0.005817 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011747 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006725 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007430 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011747 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024503 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008810 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007430 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024503 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006725 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.007943 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006883 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022496 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022496 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007627 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006428 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007057 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013777 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.009429 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.009429 |
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005936 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006725 |
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | -0.005817 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011747 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007430 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011747 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008810 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024503 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006725 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007430 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024503 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.007943 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006883 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012246 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013333 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.007805 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014493 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007894 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012264 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012089 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008614 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019657 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008304 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007197 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007150 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012227 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011285 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020380 |
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008167 |
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006459 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006845 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013333 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.007805 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012227 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012246 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011285 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012089 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008614 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020380 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008304 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007197 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007150 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006845 |
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006459 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014493 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019657 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007894 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012264 |
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.005769
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.732393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1262369214 3.4350813701
2 0.1559626903 4.2439606874
3 0.6347553966 17.2725729749
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.014249448894731
@@ 8 2 -108.984523680038322
@@ 8 3 -108.505730973759555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4706 %
Double Excitation Contribution (+/-): 0.0844 % / 0.4450 %
||T1||/||T2|| : 13.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.702026 |
| 7 2 | 1 1 | 4 | | 0.702026 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016502 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.1024 % / 0.9260 %
||T1||/||T2|| : 9.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.701128 |
| 7 2 | 1 1 | 4 | | 0.701128 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035850 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028244 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035850 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0687 %
Double Excitation Contribution (+/-): 0.3855 % / 98.5458 %
||T1||/||T2|| : 0.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.035967 |
| 8 1 | 1 3 | 3 | | -0.095452 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692622 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.020675
Printed all double excitations greater than 0.198928
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= 0.634755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129630 3.527425
2 0.159641 4.344056
3 0.638935 17.386298
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= 0.638935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129497 3.523786
2 0.159503 4.340304
3 0.638762 17.381591
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= 0.638762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129502 3.523933
2 0.159509 4.340460
3 0.638769 17.381782
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.501717621173896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.0835 % / 0.4481 %
||T1||/||T2|| : 13.6778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701959 |
| 7 2 | 1 1 | 4 | | 0.701959 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016460 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9756 %
Double Excitation Contribution (+/-): 0.1016 % / 0.9228 %
||T1||/||T2|| : 9.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.701084 |
| 7 2 | 1 1 | 4 | | 0.701084 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.035603 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.027864 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.035603 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.027864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0801 %
Double Excitation Contribution (+/-): 0.3852 % / 98.5348 %
||T1||/||T2|| : 0.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.036275 |
| 8 1 | 1 3 | 3 | | -0.095933 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692490 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.020785
Printed all double excitations greater than 0.198917
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= 0.159509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140309 3.818015
2 0.171521 4.667329
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= 0.171521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140118 3.812802
2 0.171304 4.661417
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= 0.171304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140121 3.812897
2 0.171308 4.661521
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.969178629009946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.0808 % / 0.4575 %
||T1||/||T2|| : 13.5932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701724 |
| 7 2 | 1 1 | 4 | | 0.701724 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016289 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.0986 % / 0.9087 %
||T1||/||T2|| : 9.9134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.700943 |
| 7 2 | 1 1 | 4 | | 0.700943 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034675 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.026531 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034675 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.026531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020073
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140614 3.826299
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140606 3.826093
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.999880048348956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4580 %
||T1||/||T2|| : 13.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.701714 |
| 7 2 | 1 1 | 4 | | 0.701714 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016280 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6938446823
Total MP2 energy: -109.1696596792
Total CC2 energy: -109.1963123681
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7033359 | 19.13874 | 154364.396 | 87.59 |
| ^1Ag | 2 | 0.8774542 | 23.87674 | 192578.941 | 45.56 |
| ^1Ag | 3 | 0.9096687 | 24.75335 | 199649.209 | 52.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6458795 | 17.57528 | 141754.172 | 96.32 |
| ^3Ag | 2 | 0.8996866 | 24.48172 | 197458.387 | 84.23 |
| ^3Ag | 3 | 0.9153937 | 24.90913 | 200905.694 | 73.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4747777 | 12.91936 | 104201.650 | 83.37 |
| ^1B3u | 2 | 0.9614082 | 26.16125 | 211004.706 | 79.34 |
| ^1B3u | 3 | 1.0299913 | 28.02749 | 226056.968 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3942861 | 10.72907 | 86535.796 | 96.53 |
| ^3B3u | 2 | 0.9339915 | 25.41520 | 204987.435 | 89.41 |
| ^3B3u | 3 | 1.0023346 | 27.27491 | 219987.026 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4747778 | 12.91936 | 104201.680 | 83.37 |
| ^1B2u | 2 | 0.9614090 | 26.16127 | 211004.879 | 79.34 |
| ^1B2u | 3 | 1.0299917 | 28.02750 | 226057.056 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3942855 | 10.72905 | 86535.665 | 96.53 |
| ^3B2u | 2 | 0.9339908 | 25.41518 | 204987.286 | 89.41 |
| ^3B2u | 3 | 1.0023349 | 27.27492 | 219987.087 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9096683 | 24.75333 | 199649.109 | 36.85 |
| ^1B1g | 2 | 0.9177734 | 24.97388 | 201427.971 | 36.65 |
| ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9153936 | 24.90913 | 200905.678 | 73.58 |
| ^3B1g | 2 | 0.9166181 | 24.94245 | 201174.413 | 69.47 |
| ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2782781 | 7.57233 | 61074.972 | 97.56 |
| ^1B1u | 2 | 0.3938900 | 10.71829 | 86448.860 | 96.79 |
| ^1B1u | 3 | 0.6149174 | 16.73275 | 134958.765 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1565050 | 4.25872 | 34348.876 | 99.47 |
| ^3B1u | 2 | 0.2053948 | 5.58908 | 45078.940 | 99.44 |
| ^3B1u | 3 | 0.4349432 | 11.83541 | 95458.989 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 |
| ^1B2g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 |
| ^1B2g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 |
| ^3B2g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 |
| ^3B2g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2430756 | 6.61442 | 53348.936 | 94.41 |
| ^1B3g | 2 | 0.5191414 | 14.12656 | 113938.367 | 97.72 |
| ^1B3g | 3 | 0.7708738 | 20.97654 | 169187.238 | 83.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2037945 | 5.54553 | 44727.722 | 98.49 |
| ^3B3g | 2 | 0.4670035 | 12.70781 | 102495.418 | 99.38 |
| ^3B3g | 3 | 0.7460427 | 20.30086 | 163737.451 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2496305 | 6.79279 | 54787.558 | 98.10 |
| ^1Au | 2 | 0.2782780 | 7.57233 | 61074.955 | 97.56 |
| ^1Au | 3 | 1.1304485 | 30.76107 | 248104.772 | 90.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2053876 | 5.58888 | 45077.369 | 99.44 |
| ^3Au | 2 | 0.2443731 | 6.64973 | 53633.691 | 99.25 |
| ^3Au | 3 | 1.1230985 | 30.56107 | 246491.635 | 97.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4929764211
2 ^1Ag -108.3188581413
3 ^1Ag -108.2866436298
1 ^3Ag -108.5504328316
2 ^3Ag -108.2966257506
3 ^3Ag -108.2809186639
1 ^1B3u -108.7215347114
2 ^1B3u -108.2349041782
3 ^1B3u -108.1663210250
1 ^3B3u -108.8020262669
2 ^3B3u -108.2623208827
3 ^3B3u -108.1939777192
1 ^1B2u -108.7215345754
2 ^1B2u -108.2349033908
3 ^1B2u -108.1663206251
1 ^3B2u -108.8020268614
2 ^3B2u -108.2623215632
3 ^3B2u -108.1939774411
1 ^1B1g -108.2866440876
2 ^1B1g -108.2785389940
3 ^1B1g -108.1845106123
1 ^3B1g -108.2809187378
2 ^3B1g -108.2796942877
3 ^3B1g -108.1845112911
1 ^1B1u -108.9180343166
2 ^1B1u -108.8024223750
3 ^1B1u -108.5813949843
1 ^3B1u -109.0398073733
2 ^3B1u -108.9909176019
3 ^3B1u -108.7613692072
1 ^1B2g -108.9532367285
2 ^1B2g -108.6771709633
3 ^1B2g -108.4254385836
1 ^3B2g -108.9925178695
2 ^3B2g -108.7293088780
3 ^3B2g -108.4502696414
1 ^1B3g -108.9532367285
2 ^1B3g -108.6771709633
3 ^1B3g -108.4254385836
1 ^3B3g -108.9925178695
2 ^3B3g -108.7293088780
3 ^3B3g -108.4502696414
1 ^1Au -108.9466818849
2 ^1Au -108.9180343962
3 ^1Au -108.0658638377
1 ^3Au -108.9909247591
2 ^3Au -108.9519392887
3 ^3Au -108.0732138295
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1963123681
Total CCSD energy: -109.1072838168
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3318692 | 9.03062 | 72836.879 | 0.55 |
| ^1Ag | 2 | 0.3985494 | 10.84508 | 87471.479 | 0.00 |
| ^1Ag | 3 | 0.4757397 | 12.94553 | 104412.786 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3306181 | 8.99658 | 72562.290 | 0.10 |
| ^3Ag | 2 | 0.5237987 | 14.25329 | 114960.531 | 4.22 |
| ^3Ag | 3 | 0.5300347 | 14.42298 | 116329.172 | 5.41 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 |
| ^1B3u | 2 | 0.5157573 | 14.03447 | 113195.636 | 32.16 |
| ^1B3u | 3 | 0.5440651 | 14.80476 | 119408.486 | 34.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3758720 | 10.22800 | 82494.376 | 91.65 |
| ^3B3u | 2 | 0.3955851 | 10.76442 | 86820.898 | 1.98 |
| ^3B3u | 3 | 0.4607346 | 12.53723 | 101119.559 | 30.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3998918 | 10.88161 | 87766.112 | 35.87 |
| ^1B2u | 2 | 0.5157572 | 14.03447 | 113195.619 | 32.16 |
| ^1B2u | 3 | 0.5440652 | 14.80477 | 119408.512 | 34.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3758720 | 10.22800 | 82494.372 | 91.65 |
| ^3B2u | 2 | 0.3955851 | 10.76442 | 86820.894 | 1.98 |
| ^3B2u | 3 | 0.4466366 | 12.15360 | 98025.402 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3985493 | 10.84508 | 87471.470 | 0.00 |
| ^1B1g | 2 | 0.4757396 | 12.94553 | 104412.783 | 0.05 |
| ^1B1g | 3 | 0.4839901 | 13.17004 | 106223.548 | 1.89 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3306181 | 8.99658 | 72562.292 | 0.10 |
| ^3B1g | 2 | 0.3904228 | 10.62394 | 85687.892 | 0.36 |
| ^3B1g | 3 | 0.5015595 | 13.64813 | 110079.577 | 4.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2256921 | 6.14140 | 49533.696 | 95.98 |
| ^1B1u | 2 | 0.3695755 | 10.05666 | 81112.444 | 96.12 |
| ^1B1u | 3 | 0.6626356 | 18.03123 | 145431.713 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0787949 | 2.14412 | 17293.480 | 99.51 |
| ^3B1u | 2 | 0.1483183 | 4.03595 | 32552.109 | 99.43 |
| ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.939 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 |
| ^1B2g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 |
| ^1B2g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 |
| ^3B2g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 |
| ^3B2g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2189192 | 5.95709 | 48047.201 | 94.44 |
| ^1B3g | 2 | 0.4640249 | 12.62676 | 101841.701 | 95.98 |
| ^1B3g | 3 | 0.6475733 | 17.62136 | 142125.899 | 48.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1725290 | 4.69475 | 37865.742 | 98.85 |
| ^3B3g | 2 | 0.4106312 | 11.17384 | 90123.122 | 99.13 |
| ^3B3g | 3 | 0.6477888 | 17.62723 | 142173.214 | 59.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2040060 | 5.55129 | 44774.146 | 97.44 |
| ^1Au | 2 | 0.2256921 | 6.14140 | 49533.696 | 95.98 |
| ^1Au | 3 | 0.9499364 | 25.84908 | 208486.931 | 0.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1483176 | 4.03593 | 32551.940 | 99.43 |
| ^3Au | 2 | 0.1861465 | 5.06530 | 40854.433 | 99.03 |
| ^3Au | 3 | 0.7323927 | 19.92942 | 160741.608 | 1.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7754145750
2 ^1Ag -108.7087344302
3 ^1Ag -108.6315441570
1 ^3Ag -108.7766656948
2 ^3Ag -108.5834850925
3 ^3Ag -108.5772491056
1 ^1B3u -108.7073919812
2 ^1B3u -108.5915265475
3 ^1B3u -108.5632187177
1 ^3B3u -108.7314117815
2 ^3B3u -108.7116986955
3 ^3B3u -108.6465492000
1 ^1B2u -108.7073919812
2 ^1B2u -108.5915266209
3 ^1B2u -108.5632186002
1 ^3B2u -108.7314117990
2 ^3B2u -108.7116987151
3 ^3B2u -108.6606472164
1 ^1B1g -108.7087344703
2 ^1B1g -108.6315441696
3 ^1B1g -108.6232937162
1 ^3B1g -108.7766656847
2 ^3B1g -108.7168610511
3 ^3B1g -108.6057243532
1 ^1B1u -108.8815916901
2 ^1B1u -108.7377083248
3 ^1B1u -108.4446481695
1 ^3B1u -109.0284889246
2 ^3B1u -108.9589654924
3 ^3B1u -108.7037112511
1 ^1B2g -108.8883646575
2 ^1B2g -108.6432588811
3 ^1B2g -108.4597105657
1 ^3B2g -108.9347547988
2 ^3B2g -108.6966526569
3 ^3B2g -108.4594949848
1 ^1B3g -108.8883646575
2 ^1B3g -108.6432588811
3 ^1B3g -108.4597105657
1 ^3B3g -108.9347547988
2 ^3B3g -108.6966526569
3 ^3B3g -108.4594949848
1 ^1Au -108.9032777937
2 ^1Au -108.8815916881
3 ^1Au -108.1573474544
1 ^3Au -108.9589662649
2 ^3Au -108.9211373200
3 ^3Au -108.3748911554
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1072838168
Total CC3 energy: -109.1404863703
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2774284 | 7.54921 | 60888.505 | 0.41 |
| ^1Ag | 2 | 0.3518395 | 9.57404 | 77219.838 | 0.00 |
| ^1Ag | 3 | 0.4115169 | 11.19794 | 90317.511 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2798255 | 7.61444 | 61414.600 | 0.10 |
| ^3Ag | 2 | 0.4541701 | 12.35860 | 99678.818 | 1.92 |
| ^3Ag | 3 | 0.4561226 | 12.41173 | 100107.332 | 2.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 |
| ^1B3u | 2 | 0.4053836 | 11.03105 | 88971.424 | 0.02 |
| ^1B3u | 3 | 0.4491199 | 12.22118 | 98570.434 | 5.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3192627 | 8.68758 | 70070.066 | 4.11 |
| ^3B3u | 2 | 0.3426070 | 9.32281 | 75193.551 | 56.48 |
| ^3B3u | 3 | 0.3737950 | 10.17148 | 82038.512 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3391312 | 9.22823 | 74430.695 | 16.42 |
| ^1B2u | 2 | 0.4053834 | 11.03104 | 88971.370 | 0.02 |
| ^1B2u | 3 | 0.4491199 | 12.22118 | 98570.433 | 5.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3192627 | 8.68758 | 70070.060 | 4.11 |
| ^3B2u | 2 | 0.3426072 | 9.32282 | 75193.588 | 56.48 |
| ^3B2u | 3 | 0.3737947 | 10.17147 | 82038.446 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3518382 | 9.57400 | 77219.554 | 0.00 |
| ^1B1g | 2 | 0.4115165 | 11.19793 | 90317.428 | 0.05 |
| ^1B1g | 3 | 0.4280885 | 11.64888 | 93954.570 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2798274 | 7.61449 | 61415.009 | 0.10 |
| ^3B1g | 2 | 0.3314360 | 9.01883 | 72741.783 | 0.28 |
| ^3B1g | 3 | 0.4328706 | 11.77901 | 95004.124 | 1.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2047241 | 5.57083 | 44931.749 | 96.37 |
| ^1B1u | 2 | 0.3046524 | 8.29001 | 66863.475 | 96.72 |
| ^1B1u | 3 | 0.5797069 | 15.77463 | 127230.962 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0821971 | 2.23670 | 18040.171 | 99.48 |
| ^3B1u | 2 | 0.1406113 | 3.82623 | 30860.605 | 99.46 |
| ^3B1u | 3 | 0.3960046 | 10.77583 | 86912.973 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 |
| ^1B2g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 |
| ^1B2g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 |
| ^3B2g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 |
| ^3B2g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2095222 | 5.70139 | 45984.801 | 93.99 |
| ^1B3g | 2 | 0.4437993 | 12.07639 | 97402.678 | 95.20 |
| ^1B3g | 3 | 0.5829102 | 15.86179 | 127933.990 | 34.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1658153 | 4.51206 | 36392.248 | 98.78 |
| ^3B3g | 2 | 0.3964715 | 10.78854 | 87015.433 | 99.02 |
| ^3B3g | 3 | 0.5648046 | 15.36911 | 123960.278 | 15.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1855986 | 5.05039 | 40734.184 | 97.92 |
| ^1Au | 2 | 0.2047229 | 5.57079 | 44931.487 | 96.37 |
| ^1Au | 3 | 0.7978312 | 21.71009 | 175103.710 | 0.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1406063 | 3.82609 | 30859.520 | 99.46 |
| ^3Au | 2 | 0.1713077 | 4.66152 | 37597.703 | 98.99 |
| ^3Au | 3 | 0.6387687 | 17.38178 | 140193.534 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8630579262
2 ^1Ag -108.7886468966
3 ^1Ag -108.7289695059
1 ^3Ag -108.8606608625
2 ^3Ag -108.6863162522
3 ^3Ag -108.6843638001
1 ^1B3u -108.8013551691
2 ^1B3u -108.7351027289
3 ^1B3u -108.6913664238
1 ^3B3u -108.8212236557
2 ^3B3u -108.7978793385
3 ^3B3u -108.7666914007
1 ^1B2u -108.8013551691
2 ^1B2u -108.7351029766
3 ^1B2u -108.6913664274
1 ^3B2u -108.8212236827
2 ^3B2u -108.7978791710
3 ^3B2u -108.7666917022
1 ^1B1g -108.7886481926
2 ^1B1g -108.7289698858
3 ^1B1g -108.7123978478
1 ^3B1g -108.8606589964
2 ^3B1g -108.8090504187
3 ^3B1g -108.7076157259
1 ^1B1u -108.9357622555
2 ^1B1u -108.8358339577
3 ^1B1u -108.5607794460
1 ^3B1u -109.0582893040
2 ^3B1u -108.9998751051
3 ^3B1u -108.7444817220
1 ^1B2g -108.9309641999
2 ^1B2g -108.6966871097
3 ^1B2g -108.5575762151
1 ^3B2g -108.9746710851
2 ^3B2g -108.7440148832
3 ^3B2g -108.5756817792
1 ^1B3g -108.9309641999
2 ^1B3g -108.6966871097
3 ^1B3g -108.5575762151
1 ^3B3g -108.9746710851
2 ^3B3g -108.7440148832
3 ^3B3g -108.5756817792
1 ^1Au -108.9548877715
2 ^1Au -108.9357634504
3 ^1Au -108.3426551541
1 ^3Au -108.9998800483
2 ^3Au -108.9691786290
3 ^3Au -108.5017176212
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1956.439 432.543
Date and time (Linux) : Wed Oct 9 08:33:20 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 minutes 37 seconds
Total wall time used in DALTON: 7 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 08:33:20 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink