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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 09:15:53 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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
.FREEZE
2 0
*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 3.300
*******************************************************************
*********** 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 1.65000000 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 1.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.351261 0.000000 1.000000 0.000000
IC 21.351261 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23669.75 MHz ( 0.789538 cm-1)
@ Nuclear repulsion energy : 14.848484848485 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: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668557 -1.133329 -0.547862
Huckel EHT eigenvalues for symmetry : 2
-0.565228
Huckel EHT eigenvalues for symmetry : 3
-0.565228
Huckel EHT eigenvalues for symmetry : 5
-15.669023 -0.884618 -0.374211
Huckel EHT eigenvalues for symmetry : 6
-0.452172
Huckel EHT eigenvalues for symmetry : 7
-0.452172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:15:53 2019
Host name : nazare014.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
-Implicit frozen core calculation
-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 -108.416539978 1.18D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012014
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.485509511 1.55D-01 -6.90D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012686
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.487943584 5.11D-02 -2.43D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012735
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.488261639 7.84D-03 -3.18D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012338
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.488268718 1.78D-03 -7.08D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012383
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.488269100 2.73D-04 -3.82D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012364
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.488269107 2.17D-05 -7.46D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012366
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.488269107 1.40D-06 -5.43D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012366
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.488269107 2.35D-07 -1.71D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.488269107330 2.35D-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 -15.81239058 -1.14828007 -0.52486830 0.84288916 1.06725169
1.85129626 1.94520148 3.65081289
2 B3u -0.43536271 0.89860650 1.78249598
3 B2u -0.43536271 0.89860650 1.78249598
4 B1g 1.94520148
5 B1u -15.81193599 -0.93354585 0.14104703 0.85754738 1.25850410
2.03740095 2.90959456 3.98070228
6 B2g -0.04417415 0.99416675 2.30627164
7 B3g -0.04417415 0.99416675 2.30627164
8 Au 2.03740095
E(LUMO) : -0.04417415 au (symmetry 7)
- E(HOMO) : -0.43536271 au (symmetry 3)
------------------------------------------
gap : 0.39118856 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.488269107330
@ Nuclear repulsion: 14.848484848485
@ Electronic energy: -123.336753955814
@ Final gradient norm: 0.000000234801
Date and time (Linux) : Wed Oct 9 09:15:53 2019
Host name : nazare014.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 0.7069 0.0037 0.0066 -0.3867 0.1306 0.0833 0.0000
2 N :s -0.0004 0.6890 0.1917 -1.6770 0.5391 0.5100 0.0000
3 N :s 0.0017 -0.0633 0.0501 2.1956 -0.5578 -0.3417 -0.0000
4 N :pz -0.0013 -0.0975 0.6457 -0.2925 -0.9969 -0.3951 -0.0000
5 N :pz 0.0008 0.0113 -0.0087 0.3992 1.1354 0.3384 0.0000
6 N :dxx -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 -0.3515
7 N :dyy -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 0.3515
8 N :dzz -0.0004 0.0094 -0.0205 -0.1381 0.1544 -0.3806 0.0000
Orbital 8
1 N :s 0.1966
2 N :s 2.0959
3 N :s -0.2334
4 N :pz 0.0557
5 N :pz -0.0619
6 N :dxx -0.5698
7 N :dyy -0.5698
8 N :dzz -0.4689
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6053 -1.0593 -0.0277
2 N :px 0.0670 1.1256 0.1036
3 N :dxz -0.0227 -0.0087 0.6796
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6053 -1.0593 -0.0277
2 N :py 0.0670 1.1256 0.1036
3 N :dyz -0.0227 -0.0087 0.6796
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.7030
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0118 -0.0057 -0.1569 0.5366 -0.0000 -0.2815
2 N :s -0.0003 0.7672 -0.3055 -0.7389 2.0761 -0.0000 -0.8918
3 N :s 0.0002 -0.0281 -0.1975 0.6548 -3.6329 0.0000 2.0683
4 N :pz -0.0009 0.1406 0.7012 -0.8972 -0.4361 0.0000 0.0821
5 N :pz 0.0014 -0.0208 0.3079 1.3495 1.5108 -0.0000 -1.0851
6 N :dxx -0.0003 -0.0007 -0.0041 -0.0426 0.0947 -0.3556 -0.3285
7 N :dyy -0.0003 -0.0007 -0.0041 -0.0426 0.0947 0.3556 -0.3285
8 N :dzz -0.0004 -0.0043 0.0117 -0.0671 0.1501 -0.0000 0.4569
Orbital 8
1 N :s 0.1225
2 N :s 1.8929
3 N :s 0.5843
4 N :pz 0.0833
5 N :pz -0.4081
6 N :dxx -0.5832
7 N :dyy -0.5832
8 N :dzz -0.5857
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6633 -1.0429 0.1186
2 N :px 0.1214 1.3789 -0.2627
3 N :dxz 0.0084 0.0391 0.7504
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6633 -1.0429 0.1186
2 N :py 0.1214 1.3789 -0.2627
3 N :dyz 0.0084 0.0391 0.7504
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7113
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:15:53 2019
Host name : nazare014.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8124
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8119
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1284983239893904
Iter. 1: Coupled cluster CC2 energy : -109.1244117109994392
Iter. 2: Coupled cluster CC2 energy : -109.1721482526766351
Iter. 3: Coupled cluster CC2 energy : -109.1884643008475422
Iter. 4: Coupled cluster CC2 energy : -109.1891501030039535
Iter. 5: Coupled cluster CC2 energy : -109.1894288052699551
Iter. 6: Coupled cluster CC2 energy : -109.1893951648647345
Iter. 7: Coupled cluster CC2 energy : -109.1893961285908432
Iter. 8: Coupled cluster CC2 energy : -109.1893990261609844
Iter. 9: Coupled cluster CC2 energy : -109.1893982360412139
Iter. 10: Coupled cluster CC2 energy : -109.1893984974084475
Iter. 11: Coupled cluster CC2 energy : -109.1893984330451843
Iter. 12: Coupled cluster CC2 energy : -109.1893984308243404
CC2 energy converged to within 0.10D-07 is -109.189398430824
Final 2-norm of the CC vector function: 8.28673246D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4882691073
Total MP2 energy: -109.1284983240
Total CC2 energy: -109.1893984308
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.576
Start vector guessed from diagonal
... selected element no.962
Start vector guessed from diagonal
... selected element no.974
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5843285040 15.9003874260
2 0.6936387687 18.8748710381
3 0.7281997163 19.8153222629
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.605069926867003
@@ 1 2 -108.495759662121088
@@ 1 3 -108.461198714485846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8589 %
Double Excitation Contribution : 21.1411 %
||T1||/||T2|| : 1.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.877142 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | 0.123839 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.138468 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.145426 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217761 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.145426 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.217759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.177605
Printed all double excitations greater than 0.091959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1341 %
Double Excitation Contribution : 76.8659 %
||T1||/||T2|| : 0.5486
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 | 11 | | 0.319706 |
| 3 3 | 1 1 | 13 | | 0.319705 |
| 5 5 | 1 1 | 15 | | -0.127846 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.384036 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.665416 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.384036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.096196
Printed all double excitations greater than 0.175346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2871 %
Double Excitation Contribution : 79.7129 %
||T1||/||T2|| : 0.5045
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 | 11 | | -0.316210 |
| 3 3 | 1 1 | 13 | | 0.316212 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618043 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.090082
Printed all double excitations greater than 0.178564
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.573
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 0.5306863822 14.4407110415
2 0.7363661078 20.0375410784
3 0.7374173532 20.0661469213
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.658712048607882
@@ 1 2 -108.453032323028793
@@ 1 3 -108.451981077613553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9769 %
Double Excitation Contribution (+/-): 1.9925 % / 4.0306 %
||T1||/||T2|| : 3.9500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.961014 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.050335 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.074923 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.077446 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.097769 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.050335 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.074923 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.077446 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.097769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0878 %
Double Excitation Contribution (+/-): 0.6677 % / 66.2445 %
||T1||/||T2|| : 0.7032
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 | 11 | | 0.403863 |
| 3 3 | 1 1 | 13 | | -0.403863 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.804441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.115044
Printed all double excitations greater than 0.163600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3862 %
Double Excitation Contribution (+/-): 62.7161 % / 0.8976 %
||T1||/||T2|| : 0.7563
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 | 11 | | 0.419021 |
| 3 3 | 1 1 | 13 | | 0.419021 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.785709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.120642
Printed all double excitations greater than 0.159516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685742696 12.7505544801
2 0.8487286680 23.0950818747
3 0.8715336728 23.7156376219
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.720824161256644
@@ 2 2 -108.340669762835063
@@ 2 3 -108.317864758044152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7229 %
Double Excitation Contribution : 27.2771 %
||T1||/||T2|| : 1.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.838157 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.150584 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151722 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108280 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292357 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243312 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.199077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.170555
Printed all double excitations greater than 0.104455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3272 %
Double Excitation Contribution : 54.6728 %
||T1||/||T2|| : 0.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.556382 |
| 6 5 | 1 1 | 11 | | -0.374815 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.440676 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.460014 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.173038 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.192376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.134651
Printed all double excitations greater than 0.147882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.012281 |
| 4 3 | 1 1 | 10 | | -0.012279 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499770 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499811 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500185 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003473
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.449
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 0.4123916636 11.2217480025
2 0.8162944186 22.2125010525
3 0.8715264897 23.7154421612
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.777006767251649
@@ 2 2 -108.373104012243076
@@ 2 3 -108.317871941094396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6925 %
Double Excitation Contribution (+/-): 1.5806 % / 4.7270 %
||T1||/||T2|| : 3.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.960540 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | -0.053622 |
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | 0.079804 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.073165 |
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | 0.058307 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.091180 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.089215 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.112195 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | 0.054742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.193590
Printed all double excitations greater than 0.050230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9288 %
Double Excitation Contribution (+/-): 8.9815 % / 28.0897 %
||T1||/||T2|| : 1.3029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.708042 |
| 6 5 | 1 1 | 11 | | 0.339876 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.423843 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.291535 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.270842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.158655
Printed all double excitations greater than 0.121772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1255 %
Double Excitation Contribution (+/-): 0.0003 % / 99.8742 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.025036 |
| 4 3 | 1 1 | 10 | | -0.025072 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499797 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.500082 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498706 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.500142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.007086
Printed all double excitations greater than 0.199874
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.743
Start vector guessed from diagonal
... selected element no.446
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685740617 12.7505488231
2 0.8487285185 23.0950778063
3 0.8715336727 23.7156376191
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.720824369147195
@@ 3 2 -108.340669912344552
@@ 3 3 -108.317864758150023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7228 %
Double Excitation Contribution : 27.2772 %
||T1||/||T2|| : 1.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.838156 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.199078 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151723 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108279 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243312 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.150586 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.292357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.170555
Printed all double excitations greater than 0.104455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3270 %
Double Excitation Contribution : 54.6730 %
||T1||/||T2|| : 0.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.556381 |
| 7 5 | 1 1 | 11 | | -0.374814 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.460016 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.440679 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.192373 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.173036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.134651
Printed all double excitations greater than 0.147882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.012286 |
| 4 2 | 1 1 | 5 | | -0.012278 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499738 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499680 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499881 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.500365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003474
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.743
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 0.4123922056 11.2217627511
2 0.8162944955 22.2125031455
3 0.8715263929 23.7154395258
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.777006225249295
@@ 3 2 -108.373103935326199
@@ 3 3 -108.317872037944383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6925 %
Double Excitation Contribution (+/-): 1.5806 % / 4.7269 %
||T1||/||T2|| : 3.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.960540 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.054741 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.073165 |
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.058312 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.112195 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.079798 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.091181 |
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.053620 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.089215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.193590
Printed all double excitations greater than 0.050229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9288 %
Double Excitation Contribution (+/-): 8.9815 % / 28.0897 %
||T1||/||T2|| : 1.3029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.708043 |
| 7 5 | 1 1 | 11 | | 0.339876 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.270842 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.423843 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.291535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.158655
Printed all double excitations greater than 0.121772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1256 %
Double Excitation Contribution (+/-): 0.0003 % / 99.8741 %
||T1||/||T2|| : 0.0355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.025066 |
| 4 2 | 1 1 | 5 | | 0.025050 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499511 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499605 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499401 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.500210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.007088
Printed all double excitations greater than 0.199874
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.603
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.600
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7281998423 19.8153256915
2 0.7338653378 19.9694916654
3 0.7823767612 21.2895546463
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.461198588484976
@@ 4 2 -108.455533093020478
@@ 4 3 -108.407021669612561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4762 %
Double Excitation Contribution : 88.5238 %
||T1||/||T2|| : 0.3601
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 | 5 | | 0.237819 |
| 3 2 | 1 1 | 3 | | 0.237841 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.433760 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495975 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495937 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.433722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.067753
Printed all double excitations greater than 0.188174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7181 %
Double Excitation Contribution : 89.2819 %
||T1||/||T2|| : 0.3465
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 | 5 | | -0.229788 |
| 3 2 | 1 1 | 3 | | 0.229792 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468357 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.468357 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.468349 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.468350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.065477
Printed all double excitations greater than 0.188978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.536141 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.476080 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461956 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.522013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
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: 1489
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 0.7331370844 19.9496748835
2 0.7363658944 20.0375352709
3 0.7823754881 21.2895200025
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.456261346374447
@@ 4 2 -108.453032536452000
@@ 4 3 -108.407022942747673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.4403 %
Double Excitation Contribution (+/-): 0.6523 % / 66.9073 %
||T1||/||T2|| : 0.6929
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 | 5 | | 0.399812 |
| 3 2 | 1 1 | 3 | | -0.399840 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.343726 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.458835 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.458806 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.343702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.113913
Printed all double excitations greater than 0.164389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0880 %
Double Excitation Contribution (+/-): 0.6679 % / 66.2440 %
||T1||/||T2|| : 0.7032
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 | 5 | | -0.403867 |
| 3 2 | 1 1 | 3 | | -0.403862 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.371136 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.433298 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.433304 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.371141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.115044
Printed all double excitations greater than 0.163599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
||T1||/||T2|| : 0.0020
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 | 5 | | -0.000533 |
| 2 3 | 2 1 | 6 | | -0.001328 |
| 3 2 | 1 1 | 3 | | 0.000534 |
| 3 2 | 2 1 | 4 | | 0.001333 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.561426 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.434289 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.430752 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.557353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000405
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3110808877 8.4649415559
2 0.3561493417 9.6913165729
3 0.4653034715 12.6615515371
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.878317543111592
@@ 5 2 -108.833249089131769
@@ 5 3 -108.724094959329463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0595 %
Double Excitation Contribution : 2.9405 %
||T1||/||T2|| : 5.7452
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 | 13 | | 0.694466 |
| 7 3 | 1 1 | 16 | | -0.694466 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038867 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.051123 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.036893 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036893 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.051123 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038867 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052802 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.034296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5417 %
Double Excitation Contribution : 4.4583 %
||T1||/||T2|| : 4.6293
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 | | 0.714388 |
| 6 2 | 1 1 | 13 | | -0.465660 |
| 7 3 | 1 1 | 16 | | -0.465660 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.081370 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076961 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195491
Printed all double excitations greater than 0.042229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7928 %
Double Excitation Contribution : 7.2072 %
||T1||/||T2|| : 3.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.219244 |
| 5 1 | 1 2 | 7 | | 0.891699 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131690 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.118665 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.118665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053693
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1725171945 4.6944316613
2 0.2285590022 6.2194068225
3 0.3273200065 8.9068304557
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.016881236364341
@@ 5 2 -108.960839428661586
@@ 5 3 -108.862078424354550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3500 %
Double Excitation Contribution (+/-): 0.2347 % / 0.4153 %
||T1||/||T2|| : 12.3628
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 | 13 | | 0.690590 |
| 7 3 | 1 1 | 16 | | 0.690590 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019251 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017150 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018965 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017150 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019251 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1760 % / 0.4988 %
||T1||/||T2|| : 12.1322
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 | 13 | | -0.700937 |
| 7 3 | 1 1 | 16 | | 0.700937 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.020084 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.021475 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.017331 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.021475 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.020084 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5899 %
Double Excitation Contribution (+/-): 0.4698 % / 0.9403 %
||T1||/||T2|| : 8.3617
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 | | 0.971751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043616 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043616 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036210 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023749
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667638698 7.2590141533
2 0.4163555933 11.3296120184
3 0.6512265377 17.7207755250
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.922634561065365
@@ 6 2 -108.773042837480901
@@ 6 3 -108.538171893127341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7969 %
Double Excitation Contribution : 6.2031 %
||T1||/||T2|| : 3.8886
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 | | 0.957604 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130640 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053375 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.056600 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1590 %
Double Excitation Contribution : 2.8410 %
||T1||/||T2|| : 5.8480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979174 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 |
| 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.033989 |
| 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035321 |
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.037410 |
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.043557 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042012 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.038048 |
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6422 %
Double Excitation Contribution : 21.3578 %
||T1||/||T2|| : 1.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.834915 |
| 6 1 | 1 2 | 4 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.317324 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224622 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.177361
Printed all double excitations greater than 0.092429
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286253283 6.2212116474
2 0.3696249360 10.0580061467
3 0.6350525068 17.2806577572
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960773102566009
@@ 6 2 -108.819773494838884
@@ 6 3 -108.554345923981842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3148 %
Double Excitation Contribution (+/-): 0.5292 % / 1.1560 %
||T1||/||T2|| : 7.6380
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 | | 0.976014 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041026 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026122 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032007 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.1987 % / 0.6356 %
||T1||/||T2|| : 10.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984016 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.018359 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018571 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.018716 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.018736 |
| 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4012 %
Double Excitation Contribution (+/-): 0.8959 % / 3.7029 %
||T1||/||T2|| : 4.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.937503 |
| 6 1 | 1 2 | 4 | | -0.223077 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.069466 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.120833 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068295 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2667638698 7.2590141533
2 0.4163555933 11.3296120184
3 0.6512265377 17.7207755250
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.922634561065365
@@ 7 2 -108.773042837480901
@@ 7 3 -108.538171893127341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7969 %
Double Excitation Contribution : 6.2031 %
||T1||/||T2|| : 3.8886
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 | | 0.957604 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108928 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.056600 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053375 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1590 %
Double Excitation Contribution : 2.8410 %
||T1||/||T2|| : 5.8480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979174 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 |
| 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.033989 |
| 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035321 |
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.038048 |
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037234 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.037410 |
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.043557 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6422 %
Double Excitation Contribution : 21.3578 %
||T1||/||T2|| : 1.9189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.834915 |
| 7 1 | 1 2 | 4 | | -0.253126 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224622 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.317324 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.177361
Printed all double excitations greater than 0.092429
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2286253283 6.2212116474
2 0.3696249360 10.0580061467
3 0.6350525068 17.2806577572
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960773102566009
@@ 7 2 -108.819773494838884
@@ 7 3 -108.554345923981842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3148 %
Double Excitation Contribution (+/-): 0.5292 % / 1.1560 %
||T1||/||T2|| : 7.6380
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 | | 0.976014 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041421 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032007 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026122 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1657 %
Double Excitation Contribution (+/-): 0.1987 % / 0.6356 %
||T1||/||T2|| : 10.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984016 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.018736 |
| 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018362 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.018359 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018571 |
| 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.018716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4012 %
Double Excitation Contribution (+/-): 0.8959 % / 3.7029 %
||T1||/||T2|| : 4.5547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.937503 |
| 7 1 | 1 2 | 4 | | -0.223077 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068295 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.120833 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.069466 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042890
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2771719986 7.5422337462
2 0.3110808458 8.4649404164
3 1.1090990541 30.1801204893
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.912226432222027
@@ 8 2 -108.878317584987272
@@ 8 3 -108.080299376675839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7209 %
Double Excitation Contribution : 2.2791 %
||T1||/||T2|| : 6.5480
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 | 6 | | 0.696346 |
| 7 2 | 1 1 | 3 | | -0.696346 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.031335 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.031335 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.044129 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041812 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.041812 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.044129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197708
Printed all double excitations greater than 0.030194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0594 %
Double Excitation Contribution : 2.9406 %
||T1||/||T2|| : 5.7451
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 | 6 | | 0.694466 |
| 7 2 | 1 1 | 3 | | 0.694465 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.040997 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047024 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047024 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040997 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052804 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1146 %
Double Excitation Contribution : 15.8854 %
||T1||/||T2|| : 2.3011
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 | 7 | | 0.645111 |
| 7 2 | 2 1 | 4 | | 0.645083 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.086149 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.086153 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.142602 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.165002 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.164994 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.142609 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.080883 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.080886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.183428
Printed all double excitations greater than 0.079713
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2285576477 6.2193699652
2 0.2708681635 7.3706976670
3 1.1063147875 30.1043567408
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.960840783141279
@@ 8 2 -108.918530267332770
@@ 8 3 -108.083083643286997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3251 %
Double Excitation Contribution (+/-): 0.1760 % / 0.4988 %
||T1||/||T2|| : 12.1318
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 | 6 | | 0.700937 |
| 7 2 | 1 1 | 3 | | 0.700937 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019303 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022257 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017331 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022257 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019303 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0896 %
Double Excitation Contribution (+/-): 0.2073 % / 0.7031 %
||T1||/||T2|| : 10.4327
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 | 6 | | 0.701111 |
| 7 2 | 1 1 | 3 | | -0.701111 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.025188 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.025188 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026001 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4762 %
Double Excitation Contribution (+/-): 0.9629 % / 3.5609 %
||T1||/||T2|| : 4.5941
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 | 7 | | 0.686288 |
| 7 2 | 2 1 | 4 | | 0.686288 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.045316 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.045316 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.066786 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.078560 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.044030 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.078560 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.066786 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.043608 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.043608 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.044030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042538
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1893984308243404
Iter. 1: Coupled cluster CCSD energy : -108.7233177042903236
Iter. 2: Coupled cluster CCSD energy : -108.9360233686712434
Iter. 3: Coupled cluster CCSD energy : -108.9434438367056828
Iter. 4: Coupled cluster CCSD energy : -108.9581550835696078
Iter. 5: Coupled cluster CCSD energy : -108.9685188389153581
Iter. 6: Coupled cluster CCSD energy : -108.9718461661993985
Iter. 7: Coupled cluster CCSD energy : -108.9727710371950877
Iter. 8: Coupled cluster CCSD energy : -108.9731356730567171
Iter. 9: Coupled cluster CCSD energy : -108.9731778410958327
Iter. 10: Coupled cluster CCSD energy : -108.9731395124992304
Iter. 11: Coupled cluster CCSD energy : -108.9731534939691073
Iter. 12: Coupled cluster CCSD energy : -108.9731451308246193
Iter. 13: Coupled cluster CCSD energy : -108.9731394467583527
Iter. 14: Coupled cluster CCSD energy : -108.9731360191489102
Iter. 15: Coupled cluster CCSD energy : -108.9731339249531459
Iter. 16: Coupled cluster CCSD energy : -108.9731337492780909
Iter. 17: Coupled cluster CCSD energy : -108.9731335638832519
Iter. 18: Coupled cluster CCSD energy : -108.9731336714287124
Iter. 19: Coupled cluster CCSD energy : -108.9731335817968585
Iter. 20: Coupled cluster CCSD energy : -108.9731335654489328
Iter. 21: Coupled cluster CCSD energy : -108.9731335389036246
Iter. 22: Coupled cluster CCSD energy : -108.9731335329050665
CCSD energy converged to within 0.10D-07 is -108.973133532905
Final 2-norm of the CC vector function: 1.54025315D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4882691073
Total RSTAR energy: -109.1893984308
Total CCSD energy: -108.9731335329
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1961168485 5.3366109147
2 0.2679931059 7.2924633702
3 0.3329389313 9.0597291770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.777016684399484
@@ 1 2 -108.705140427007905
@@ 1 3 -108.640194601645391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5566 %
Double Excitation Contribution : 99.4434 %
||T1||/||T2|| : 0.0748
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 | 11 | | 0.049732 |
| 3 3 | 1 1 | 13 | | 0.049731 |
| 5 5 | 1 1 | 15 | | -0.018471 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408685 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.223590 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408685 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.714165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.014921
Printed all double excitations greater than 0.199443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2925 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 | 13 13 | 511 | -0.285952 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571896 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285948 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285948 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571895 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
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 : 9.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0637 %
Double Excitation Contribution : 97.9363 %
||T1||/||T2|| : 0.1452
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 | 11 | | -0.100144 |
| 3 3 | 1 1 | 13 | | 0.100144 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.245538 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.245538 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618265 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.028731
Printed all double excitations greater than 0.197926
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.1964085593 5.3445487700
2 0.3519070797 9.5758787512
3 0.3847836116 10.4704946922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.776724973578624
@@ 1 2 -108.621226453230904
@@ 1 3 -108.588349921333844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0751 %
Double Excitation Contribution (+/-): 0.0431 % / 99.8818 %
||T1||/||T2|| : 0.0274
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 | 11 | | -0.018907 |
| 3 3 | 1 1 | 13 | | 0.018907 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005482
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7565 %
Double Excitation Contribution (+/-): 0.1504 % / 96.0931 %
||T1||/||T2|| : 0.1976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.188759 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.682955 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.682955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.038763
Printed all double excitations greater than 0.196208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6294 %
Double Excitation Contribution (+/-): 16.0328 % / 82.3378 %
||T1||/||T2|| : 0.1287
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 | 11 | | 0.089053 |
| 3 3 | 1 1 | 13 | | -0.089053 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274852 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.231326 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274852 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.231326 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.839278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.025530
Printed all double excitations greater than 0.198364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3104949523 8.4489974426
2 0.3502558061 9.5309453103
3 0.4025262610 10.9532967427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.662638580593196
@@ 2 2 -108.622877726852565
@@ 2 3 -108.570607271905402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1234 %
Double Excitation Contribution : 89.8766 %
||T1||/||T2|| : 0.3356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.073420 |
| 6 5 | 1 1 | 11 | | -0.307087 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.718294 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205216 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.538703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.063635
Printed all double excitations greater than 0.189607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0044 %
Double Excitation Contribution : 99.9956 %
||T1||/||T2|| : 0.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.004707 |
| 4 3 | 1 1 | 10 | | -0.004707 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.473948 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.473948 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4788 %
Double Excitation Contribution : 97.5212 %
||T1||/||T2|| : 0.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.152557 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.383254 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822751 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.271718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.031489
Printed all double excitations greater than 0.197506
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.2605833287 7.0908330756
2 0.3279420938 8.9237583137
3 0.3371690648 9.1748369672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.712550204219468
@@ 2 2 -108.645191439079412
@@ 2 3 -108.635964468060422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9384 %
Double Excitation Contribution (+/-): 3.4159 % / 95.6457 %
||T1||/||T2|| : 0.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.091044 |
| 6 5 | 1 1 | 11 | | 0.020375 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642263 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.019374
Printed all double excitations greater than 0.199059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9884 %
Double Excitation Contribution (+/-): 25.5685 % / 45.4432 %
||T1||/||T2|| : 0.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.532490 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.232275 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.499010 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.514366 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.316578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.107682
Printed all double excitations greater than 0.168537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0844 %
Double Excitation Contribution (+/-): 0.0885 % / 99.8271 %
||T1||/||T2|| : 0.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.020542 |
| 4 3 | 1 1 | 10 | | -0.020542 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.486904 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.486903 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.486905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.005810
Printed all double excitations greater than 0.199916
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3104949523 8.4489974429
2 0.3502558058 9.5309453041
3 0.4025262610 10.9532967419
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.662638580582595
@@ 3 2 -108.622877727080692
@@ 3 3 -108.570607271933710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1234 %
Double Excitation Contribution : 89.8766 %
||T1||/||T2|| : 0.3356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.073420 |
| 7 5 | 1 1 | 11 | | -0.307087 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.205216 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.718294 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.538703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.063635
Printed all double excitations greater than 0.189607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0044 %
Double Excitation Contribution : 99.9956 %
||T1||/||T2|| : 0.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.004707 |
| 4 2 | 1 1 | 5 | | -0.004707 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.473948 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.473948 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.473948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4788 %
Double Excitation Contribution : 97.5212 %
||T1||/||T2|| : 0.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | -0.152557 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.383254 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271718 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.031489
Printed all double excitations greater than 0.197506
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.2605833289 7.0908330814
2 0.3279420933 8.9237582998
3 0.3371690646 9.1748369599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.712550204003620
@@ 3 2 -108.645191439589198
@@ 3 3 -108.635964468327231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9384 %
Double Excitation Contribution (+/-): 3.4159 % / 95.6457 %
||T1||/||T2|| : 0.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.091044 |
| 7 5 | 1 1 | 11 | | 0.020375 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.642263 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.019374
Printed all double excitations greater than 0.199059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9884 %
Double Excitation Contribution (+/-): 25.5685 % / 45.4432 %
||T1||/||T2|| : 0.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.532490 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.514366 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.232275 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.499010 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.316578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.107682
Printed all double excitations greater than 0.168537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0844 %
Double Excitation Contribution (+/-): 0.0885 % / 99.8271 %
||T1||/||T2|| : 0.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.020542 |
| 4 2 | 1 1 | 5 | | 0.020542 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.486904 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.486904 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.486904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.005810
Printed all double excitations greater than 0.199916
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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 0.2679931547 7.2924646991
2 0.3329374552 9.0596890125
3 0.3439587875 9.3595947179
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.705140378172956
@@ 4 2 -108.640196077661074
@@ 4 3 -108.629174745446832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496334 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496329 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496335 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
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 : 9.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1295 %
Double Excitation Contribution : 98.8705 %
||T1||/||T2|| : 0.1069
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 | 5 | | 0.074087 |
| 3 2 | 1 1 | 3 | | 0.074087 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.232903 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461457 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.453268 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.453267 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.021255
Printed all double excitations greater than 0.198867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.009460 |
| 3 2 | 1 1 | 3 | | -0.009460 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486947 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.504438 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.504438 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.002739
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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 0.1964087348 5.3445535441
2 0.2583209916 7.0292717532
3 0.3628330233 9.8731887997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.776724798132420
@@ 4 2 -108.714812541257373
@@ 4 3 -108.610300509655048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0751 %
Double Excitation Contribution (+/-): 0.0431 % / 99.8818 %
||T1||/||T2|| : 0.0274
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 | 5 | | 0.018907 |
| 3 2 | 1 1 | 3 | | 0.018906 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490137 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489285 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489286 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005482
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2384 %
Double Excitation Contribution (+/-): 0.0991 % / 99.6625 %
||T1||/||T2|| : 0.0489
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 | 5 | | -0.034439 |
| 3 2 | 1 1 | 3 | | 0.034439 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489740 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489639 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.489635 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.009766
Printed all double excitations greater than 0.199761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2981 %
Double Excitation Contribution (+/-): 11.3043 % / 86.3977 %
||T1||/||T2|| : 0.1534
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 | 5 | | 0.105388 |
| 3 2 | 1 1 | 3 | | -0.105387 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.290191 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.405145 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.228931 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205292 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.411903 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.411882 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.228898 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205341 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.405173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.030319
Printed all double excitations greater than 0.197689
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.2005030809 5.4559663692
2 0.2699952070 7.3469433122
3 0.5974701019 16.2579884981
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.772630452021005
@@ 5 2 -108.703138325915262
@@ 5 3 -108.375663430957033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0219 %
Double Excitation Contribution : 4.9781 %
||T1||/||T2|| : 4.3690
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 | 13 | | 0.686092 |
| 7 3 | 1 1 | 16 | | -0.686092 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.101567 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.101567 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068189 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9799 %
Double Excitation Contribution : 5.0201 %
||T1||/||T2|| : 4.3497
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 | | 0.749450 |
| 6 2 | 1 1 | 13 | | -0.434797 |
| 7 3 | 1 1 | 16 | | -0.434797 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.049345 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.087744 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046248 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058864 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058864 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046248 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046708 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.046708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3083 %
Double Excitation Contribution : 17.6917 %
||T1||/||T2|| : 2.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.453269 |
| 5 1 | 1 2 | 7 | | 0.531073 |
| 6 2 | 1 1 | 13 | | 0.380807 |
| 7 3 | 1 1 | 16 | | 0.380807 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.186729 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.139054 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.139054 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.192459 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.192459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.181448
Printed all double excitations greater than 0.084123
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 -0.0016750851 -0.0455813830
2 0.1022449422 2.7822264051
3 0.2349456967 6.3931976227
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.974808617957777
@@ 5 2 -108.870888590728327
@@ 5 3 -108.738187836156342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5391 %
Double Excitation Contribution (+/-): 0.1238 % / 0.3371 %
||T1||/||T2|| : 14.6961
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 | 13 | | 0.690829 |
| 7 3 | 1 1 | 16 | | 0.690829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002719 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004502 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006023 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002892 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002892 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004502 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006023 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006005 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006005 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002764 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010412 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004013 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010412 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004013 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004680 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002771 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003596 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006018 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004263 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003254 |
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003590 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005363 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004752 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003714 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003896 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004051 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003254 |
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003590 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007514 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004752 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002919 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005363 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006443 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004680 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002771 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003596 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006018 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004263 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010555 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004051 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003716 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006443 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005961 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005961 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003714 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003896 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007905 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003703 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003972 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003972 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007225 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011313 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003505 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002775 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003172 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006273 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003097 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009214 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006412 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004022 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003848 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012120 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011721 |
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | 0.002829 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004774 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012120 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003094 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007820 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004382 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007905 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003703 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003972 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007225 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011313 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003505 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002775 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003972 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003172 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006273 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003097 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009214 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004022 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006412 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012120 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011721 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003848 |
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | 0.002829 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012120 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007820 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004774 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003094 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004382 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007514 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.002919 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003716 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.002716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5143 %
||T1||/||T2|| : 13.0819
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 | 13 | | -0.701267 |
| 7 3 | 1 1 | 16 | | 0.701267 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024714 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1525 %
Double Excitation Contribution (+/-): 0.1087 % / 0.7387 %
||T1||/||T2|| : 10.8166
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 | | 0.971604 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.029590 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.029590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018412
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.1861756439 5.0660969775
2 0.3024421436 8.2298693708
3 0.5427572356 14.7691756705
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.786957888974271
@@ 6 2 -108.670691389304167
@@ 6 3 -108.430376297310985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4165 %
Double Excitation Contribution : 5.5835 %
||T1||/||T2|| : 4.1121
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 | | 0.965535 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121537 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054350 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.063337 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194336
Printed all double excitations greater than 0.047259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9749 %
Double Excitation Contribution : 4.0251 %
||T1||/||T2|| : 4.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.972650 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 |
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040902 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.054469 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4461 %
Double Excitation Contribution : 48.5539 %
||T1||/||T2|| : 1.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.695092 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520817 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190679 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.339464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.143452
Printed all double excitations greater than 0.139361
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1355304915 3.6879722766
2 0.2486889172 6.7671696750
3 0.5677396786 15.4489825251
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.837603041397273
@@ 6 2 -108.724444615695035
@@ 6 3 -108.405393854325993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9908 %
Double Excitation Contribution (+/-): 0.1062 % / 0.9030 %
||T1||/||T2|| : 9.9037
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 | | 0.981015 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026771 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029935 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1257 %
Double Excitation Contribution (+/-): 0.0805 % / 0.7937 %
||T1||/||T2|| : 10.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.981225 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022084 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0070 %
Double Excitation Contribution (+/-): 0.1223 % / 12.8708 %
||T1||/||T2|| : 2.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.918705 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.101212 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.133441 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.097985 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.259075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186555
Printed all double excitations greater than 0.072092
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.1861756439 5.0660969775
2 0.3024421436 8.2298693708
3 0.5427572356 14.7691756705
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.786957888974271
@@ 7 2 -108.670691389304181
@@ 7 3 -108.430376297310985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4165 %
Double Excitation Contribution : 5.5835 %
||T1||/||T2|| : 4.1121
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 | | 0.965535 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.063337 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054350 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121537 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194336
Printed all double excitations greater than 0.047259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9749 %
Double Excitation Contribution : 4.0251 %
||T1||/||T2|| : 4.8831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.972650 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 |
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040902 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.054469 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4461 %
Double Excitation Contribution : 48.5539 %
||T1||/||T2|| : 1.0294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.695092 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190679 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520817 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.339464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.143452
Printed all double excitations greater than 0.139361
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1355304915 3.6879722766
2 0.2486889172 6.7671696750
3 0.5677396786 15.4489825251
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.837603041397273
@@ 7 2 -108.724444615695035
@@ 7 3 -108.405393854325993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9908 %
Double Excitation Contribution (+/-): 0.1062 % / 0.9030 %
||T1||/||T2|| : 9.9037
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 | | 0.981015 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036800 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029935 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1257 %
Double Excitation Contribution (+/-): 0.0805 % / 0.7937 %
||T1||/||T2|| : 10.6481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.981225 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022084 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0070 %
Double Excitation Contribution (+/-): 0.1223 % / 12.8708 %
||T1||/||T2|| : 2.5877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.918705 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.133441 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.101212 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.097985 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.259075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186555
Printed all double excitations greater than 0.072092
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.1773723730 4.8265477894
2 0.2005026125 5.4559536244
3 0.8794787757 23.9318348709
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.795761159924822
@@ 8 2 -108.772630920384344
@@ 8 3 -108.093654757175827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7405 %
Double Excitation Contribution : 3.2595 %
||T1||/||T2|| : 5.4479
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 | 6 | | 0.692216 |
| 7 2 | 1 1 | 3 | | -0.692216 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.049272 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.044265 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.044265 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049272 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036749 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.041756 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.041756 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0218 %
Double Excitation Contribution : 4.9782 %
||T1||/||T2|| : 4.3689
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 | 6 | | 0.686092 |
| 7 2 | 1 1 | 3 | | 0.686092 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052204 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.055611 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.055611 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052204 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068191 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068191 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.052557 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.052557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194958
Printed all double excitations greater than 0.044624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5373 %
Double Excitation Contribution : 99.4627 %
||T1||/||T2|| : 0.0735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 2 | 2 | | 0.066921 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.644666 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.644707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.014660
Printed all double excitations greater than 0.199462
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.1022444139 2.7822120294
2 0.1449314646 3.9437857665
3 0.7136611920 19.4197088915
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.870889119024781
@@ 8 2 -108.828202068337475
@@ 8 3 -108.259472340894405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4190 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5144 %
||T1||/||T2|| : 13.0817
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 | 6 | | 0.701267 |
| 7 2 | 1 1 | 3 | | 0.701267 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017284 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0087 %
Double Excitation Contribution (+/-): 0.0790 % / 0.9124 %
||T1||/||T2|| : 9.9938
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 | 6 | | 0.700511 |
| 7 2 | 1 1 | 3 | | -0.700511 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022332 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022332 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032985 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032985 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020363 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.020363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5462 %
Double Excitation Contribution (+/-): 0.6904 % / 97.7635 %
||T1||/||T2|| : 0.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.032927 |
| 8 1 | 1 2 | 2 | | -0.116947 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681005 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.024869
Printed all double excitations greater than 0.198448
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.9731335329050665
Iter. 1: Coupled cluster CC3 energy : -109.0518365106745904
Iter. 2: Coupled cluster CC3 energy : -109.0210684850451202
Iter. 3: Coupled cluster CC3 energy : -109.0235186512478265
Iter. 4: Coupled cluster CC3 energy : -109.0266692774005435
Iter. 5: Coupled cluster CC3 energy : -109.0283127869140998
Iter. 6: Coupled cluster CC3 energy : -109.0301190242727927
Iter. 7: Coupled cluster CC3 energy : -109.0307562510726456
Iter. 8: Coupled cluster CC3 energy : -109.0308358335691707
Iter. 9: Coupled cluster CC3 energy : -109.0308370854344133
Iter. 10: Coupled cluster CC3 energy : -109.0308375889748191
Iter. 11: Coupled cluster CC3 energy : -109.0308395534775201
Iter. 12: Coupled cluster CC3 energy : -109.0308393533398288
Iter. 13: Coupled cluster CC3 energy : -109.0308399927361336
Iter. 14: Coupled cluster CC3 energy : -109.0308407852712946
Iter. 15: Coupled cluster CC3 energy : -109.0308411732034131
Iter. 16: Coupled cluster CC3 energy : -109.0308413653356325
Iter. 17: Coupled cluster CC3 energy : -109.0308413905900977
Iter. 18: Coupled cluster CC3 energy : -109.0308413756817174
Iter. 19: Coupled cluster CC3 energy : -109.0308413867695236
Iter. 20: Coupled cluster CC3 energy : -109.0308413880444789
CC3 energy converged to within 0.10D-07 is -109.030841388044
Final 2-norm of the CC vector function: 8.15264818D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4882691073
Total RSTAR energy: -108.9731335329
Total CC3 energy: -109.0308413880
+--------------------------------------------+
! 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: 1001
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= 0.332939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1538270499 4.1858469576
2 0.2376149050 6.4658304732
3 0.2874559591 7.8220745464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.877014338112787
@@ 1 2 -108.793226483071749
@@ 1 3 -108.743385428948287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4161 %
Double Excitation Contribution : 99.5839 %
||T1||/||T2|| : 0.0646
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 | 11 | | 0.043771 |
| 3 3 | 1 1 | 13 | | 0.043771 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410553 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241381 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410553 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.207312 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.207312 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.012901
Printed all double excitations greater than 0.199583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4658 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 | 13 13 | 511 | -0.285722 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571439 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285722 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285720 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571440 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
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 : 7.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8086 %
Double Excitation Contribution : 99.1914 %
||T1||/||T2|| : 0.0903
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 | 11 | | -0.062246 |
| 3 3 | 1 1 | 13 | | 0.062246 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.216633 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.216633 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.546355 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.546354 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.203209 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.203209 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.296212 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.296212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.017984
Printed all double excitations greater than 0.199190
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= 0.287456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155183 4.222731
2 0.238813 6.498421
3 0.289095 7.866687
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= 0.289095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155134 4.221402
2 0.238770 6.497257
3 0.289040 7.865183
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.741801234692915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4205 %
Double Excitation Contribution : 99.5795 %
||T1||/||T2|| : 0.0650
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 | 11 | | 0.044046 |
| 3 3 | 1 1 | 13 | | 0.044046 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410634 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241342 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410634 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206978 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206978 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.012969
Printed all double excitations greater than 0.199579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4973 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 | 13 13 | 511 | -0.285729 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571448 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285729 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285725 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571445 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
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 : 7.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8366 %
Double Excitation Contribution : 99.1634 %
||T1||/||T2|| : 0.0919
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 | 11 | | -0.063343 |
| 3 3 | 1 1 | 13 | | 0.063343 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217718 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.217718 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.549362 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.549362 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.201919 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.201919 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.290461 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.290461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.018293
Printed all double excitations greater than 0.199162
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= 0.238770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156578 4.260705
2 0.240051 6.532120
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= 0.240051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156541 4.259704
2 0.240019 6.531241
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.790822697137443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4252 %
Double Excitation Contribution : 99.5748 %
||T1||/||T2|| : 0.0653
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 | 11 | | 0.044339 |
| 3 3 | 1 1 | 13 | | 0.044339 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410758 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241288 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410758 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206564 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206564 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.013042
Printed all double excitations greater than 0.199574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5312 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 | 13 13 | 511 | -0.285736 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571458 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285736 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285730 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571453 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
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= 0.156541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158816 4.321606
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158755 4.319930
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.872086870735075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4330 %
Double Excitation Contribution : 99.5670 %
||T1||/||T2|| : 0.0659
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 | 11 | | 0.044798 |
| 3 3 | 1 1 | 13 | | 0.044798 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410984 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241185 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410984 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.205887 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.205887 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.013161
Printed all double excitations greater than 0.199567
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 0.384784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558474548 4.2408249714
2 0.2834876178 7.7140904859
3 0.3322581287 9.0412035980
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.874993933219187
@@ 1 2 -108.747353770274117
@@ 1 3 -108.698583259305082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0869 %
Double Excitation Contribution (+/-): 0.0444 % / 99.8687 %
||T1||/||T2|| : 0.0295
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 | 11 | | -0.020545 |
| 3 3 | 1 1 | 13 | | 0.020545 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.005897
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3378 %
Double Excitation Contribution (+/-): 0.3064 % / 96.3558 %
||T1||/||T2|| : 0.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.177368 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684781 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.036540
Printed all double excitations greater than 0.196634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6770 %
Double Excitation Contribution (+/-): 16.4807 % / 82.8424 %
||T1||/||T2|| : 0.0826
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 | 11 | | 0.056912 |
| 3 3 | 1 1 | 13 | | -0.056912 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280446 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.230030 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280446 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.230030 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.016456
Printed all double excitations greater than 0.199322
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= 0.332258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157425 4.283762
2 0.285414 7.766518
3 0.334333 9.097667
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= 0.334333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157364 4.282085
2 0.285341 7.764516
3 0.334252 9.095458
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.696589454983581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8689 %
||T1||/||T2|| : 0.0295
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 | 11 | | -0.020525 |
| 3 3 | 1 1 | 13 | | 0.020525 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.005892
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3177 %
Double Excitation Contribution (+/-): 0.2948 % / 96.3874 %
||T1||/||T2|| : 0.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.176793 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684900 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.036429
Printed all double excitations greater than 0.196654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7018 %
Double Excitation Contribution (+/-): 16.4515 % / 82.8467 %
||T1||/||T2|| : 0.0841
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 | 11 | | 0.057979 |
| 3 3 | 1 1 | 13 | | -0.057979 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280152 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.229993 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280152 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.229993 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.016755
Printed all double excitations greater than 0.199297
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= 0.285341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158782 4.320684
2 0.287062 7.811364
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= 0.287062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158733 4.319343
2 0.287004 7.809769
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.743837635417179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0866 %
Double Excitation Contribution (+/-): 0.0442 % / 99.8692 %
||T1||/||T2|| : 0.0294
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 | 11 | | -0.020499 |
| 3 3 | 1 1 | 13 | | 0.020499 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.005885
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3058 %
Double Excitation Contribution (+/-): 0.2846 % / 96.4096 %
||T1||/||T2|| : 0.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | -0.176447 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684983 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.036363
Printed all double excitations greater than 0.196666
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162220 4.414237
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162129 4.411754
Converged root to diff. 0.000091 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.868712389431508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0861 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8699 %
||T1||/||T2|| : 0.0294
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 | 11 | | -0.020441 |
| 3 3 | 1 1 | 13 | | 0.020441 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.005870
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.402526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495394003 6.7903124974
2 0.2977934171 8.1033710891
3 0.3451663294 9.3924536049
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.781301987733556
@@ 2 2 -108.733047970901481
@@ 2 3 -108.685675058670483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6179 %
Double Excitation Contribution : 94.3821 %
||T1||/||T2|| : 0.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.062052 |
| 6 5 | 1 1 | 11 | | -0.226440 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733514 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243308 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.047404
Printed all double excitations greater than 0.194301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.005415 |
| 4 3 | 1 1 | 10 | | -0.005415 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488359 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488359 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5162 %
Double Excitation Contribution : 99.4838 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.024423 |
| 6 5 | 1 1 | 11 | | -0.065835 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430803 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828119 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.014369
Printed all double excitations greater than 0.199483
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= 0.345166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251987 6.856913
2 0.300106 8.166294
3 0.347592 9.458454
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= 0.347592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251887 6.854184
2 0.300010 8.163701
3 0.347492 9.455733
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= 0.347492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251891 6.854308
2 0.300014 8.163808
3 0.347496 9.455845
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.683345485847695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7544 %
Double Excitation Contribution : 94.2456 %
||T1||/||T2|| : 0.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.062547 |
| 6 5 | 1 1 | 11 | | -0.229279 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733240 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.242472 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.047977
Printed all double excitations greater than 0.194160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0058 %
Double Excitation Contribution : 99.9942 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.005380 |
| 4 3 | 1 1 | 10 | | -0.005380 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488062 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488062 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5397 %
Double Excitation Contribution : 99.4603 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.024484 |
| 6 5 | 1 1 | 11 | | -0.067546 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.429301 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828291 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.223970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.014692
Printed all double excitations greater than 0.199460
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= 0.300014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253819 6.906757
2 0.301840 8.213476
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= 0.301840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253747 6.904812
2 0.301771 8.211598
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.729070697531313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8622 %
Double Excitation Contribution : 94.1378 %
||T1||/||T2|| : 0.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.062943 |
| 6 5 | 1 1 | 11 | | -0.231495 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732996 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241863 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.048424
Printed all double excitations greater than 0.194049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0058 %
Double Excitation Contribution : 99.9942 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.005368 |
| 4 3 | 1 1 | 10 | | -0.005368 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.487829 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.487829 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.487829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255614 6.955605
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255544 6.953704
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.775297453283670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9645 %
Double Excitation Contribution : 94.0355 %
||T1||/||T2|| : 0.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.063325 |
| 6 5 | 1 1 | 11 | | -0.233576 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732806 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241261 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.048845
Printed all double excitations greater than 0.193944
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.337169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1968012528 5.3552345038
2 0.2670550286 7.2669369881
3 0.2878687639 7.8333075372
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.834040135211666
@@ 2 2 -108.763786359455850
@@ 2 3 -108.742972624120597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1925 %
Double Excitation Contribution (+/-): 2.1793 % / 96.6282 %
||T1||/||T2|| : 0.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.081646 |
| 6 5 | 1 1 | 11 | | -0.068327 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654635 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.021840
Printed all double excitations greater than 0.198804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6003 %
Double Excitation Contribution (+/-): 32.8137 % / 54.5860 %
||T1||/||T2|| : 0.3797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.350090 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235119 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.565955 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.592028 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.342475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.070994
Printed all double excitations greater than 0.186976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0689 %
Double Excitation Contribution (+/-): 0.0909 % / 99.8403 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.018554 |
| 4 3 | 1 1 | 10 | | -0.018554 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492604 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492604 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.005248
Printed all double excitations greater than 0.199931
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= 0.287869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198838 5.410649
2 0.269443 7.331910
3 0.289905 7.888711
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= 0.289905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198754 5.408384
2 0.269346 7.329283
3 0.289823 7.886476
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.741018728781896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1471 %
Double Excitation Contribution (+/-): 2.1950 % / 96.6579 %
||T1||/||T2|| : 0.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.082076 |
| 6 5 | 1 1 | 11 | | -0.064386 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654711 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.021421
Printed all double excitations greater than 0.198850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8843 %
Double Excitation Contribution (+/-): 32.6765 % / 54.4391 %
||T1||/||T2|| : 0.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.354029 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235298 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564801 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.591030 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.071789
Printed all double excitations greater than 0.186672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0690 %
Double Excitation Contribution (+/-): 0.0907 % / 99.8403 %
||T1||/||T2|| : 0.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 4 1 | 8 | | -0.018575 |
| 4 3 | 1 1 | 10 | | -0.018575 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492539 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492539 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.005254
Printed all double excitations greater than 0.199931
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= 0.269346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199577 5.430765
2 0.270307 7.355426
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= 0.270307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199538 5.429712
2 0.270263 7.354243
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.760577923445709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1317 %
Double Excitation Contribution (+/-): 2.2017 % / 96.6666 %
||T1||/||T2|| : 0.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.082271 |
| 6 5 | 1 1 | 11 | | -0.062926 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654728 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.021276
Printed all double excitations greater than 0.198865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9960 %
Double Excitation Contribution (+/-): 32.6218 % / 54.3822 %
||T1||/||T2|| : 0.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | -0.355566 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235396 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564340 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.590629 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.072100
Printed all double excitations greater than 0.186552
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202256 5.503663
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202154 5.500886
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202158 5.500991
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.828683672226717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0809 %
Double Excitation Contribution (+/-): 2.2215 % / 96.6976 %
||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 | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.082847 |
| 6 5 | 1 1 | 11 | | -0.057931 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654849 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.020793
Printed all double excitations greater than 0.198916
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.402526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495394003 6.7903124974
2 0.2977934171 8.1033710891
3 0.3451663294 9.3924536050
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.781301987732235
@@ 3 2 -108.733047970900586
@@ 3 3 -108.685675058669148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6179 %
Double Excitation Contribution : 94.3821 %
||T1||/||T2|| : 0.2440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.062052 |
| 7 5 | 1 1 | 11 | | -0.226440 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243308 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733514 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.047404
Printed all double excitations greater than 0.194301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0059 %
Double Excitation Contribution : 99.9941 %
||T1||/||T2|| : 0.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.005415 |
| 4 2 | 1 1 | 5 | | -0.005415 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488359 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488359 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5162 %
Double Excitation Contribution : 99.4838 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.024423 |
| 7 5 | 1 1 | 11 | | -0.065835 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.430803 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222817 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.014369
Printed all double excitations greater than 0.199483
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= 0.345166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251987 6.856913
2 0.300106 8.166294
3 0.347592 9.458454
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= 0.347592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251887 6.854184
2 0.300010 8.163701
3 0.347492 9.455733
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= 0.347492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251891 6.854308
2 0.300014 8.163808
3 0.347496 9.455845
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.683345485847695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7544 %
Double Excitation Contribution : 94.2456 %
||T1||/||T2|| : 0.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.062547 |
| 7 5 | 1 1 | 11 | | -0.229279 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.242472 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733240 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.047977
Printed all double excitations greater than 0.194160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0058 %
Double Excitation Contribution : 99.9942 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.005380 |
| 4 2 | 1 1 | 5 | | -0.005380 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488062 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488062 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5397 %
Double Excitation Contribution : 99.4603 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.024484 |
| 7 5 | 1 1 | 11 | | -0.067546 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.429301 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.223970 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.014692
Printed all double excitations greater than 0.199460
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= 0.300014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253819 6.906757
2 0.301840 8.213476
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= 0.301840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253747 6.904812
2 0.301771 8.211598
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.729070697531284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8622 %
Double Excitation Contribution : 94.1378 %
||T1||/||T2|| : 0.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.062943 |
| 7 5 | 1 1 | 11 | | -0.231495 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241863 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732996 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.048424
Printed all double excitations greater than 0.194049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0058 %
Double Excitation Contribution : 99.9942 %
||T1||/||T2|| : 0.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | 0.005368 |
| 4 2 | 1 1 | 5 | | -0.005368 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.487829 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.487829 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.487829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199994
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255614 6.955605
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255544 6.953704
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.775297453283670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9645 %
Double Excitation Contribution : 94.0355 %
||T1||/||T2|| : 0.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.063325 |
| 7 5 | 1 1 | 11 | | -0.233576 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241261 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732806 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.048845
Printed all double excitations greater than 0.193944
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.337169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1968012528 5.3552345041
2 0.2670550286 7.2669369891
3 0.2878687639 7.8333075376
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.834040135200524
@@ 3 2 -108.763786359419683
@@ 3 3 -108.742972624106571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1925 %
Double Excitation Contribution (+/-): 2.1793 % / 96.6282 %
||T1||/||T2|| : 0.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.081646 |
| 7 5 | 1 1 | 11 | | -0.068327 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654635 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.021840
Printed all double excitations greater than 0.198804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6003 %
Double Excitation Contribution (+/-): 32.8137 % / 54.5860 %
||T1||/||T2|| : 0.3797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.350090 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592028 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235119 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.565955 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.342475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.070994
Printed all double excitations greater than 0.186976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0689 %
Double Excitation Contribution (+/-): 0.0909 % / 99.8403 %
||T1||/||T2|| : 0.0262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.018554 |
| 4 2 | 1 1 | 5 | | 0.018554 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492604 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492604 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.005248
Printed all double excitations greater than 0.199931
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= 0.287869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198838 5.410649
2 0.269443 7.331910
3 0.289905 7.888711
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= 0.289905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198754 5.408384
2 0.269346 7.329283
3 0.289823 7.886476
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.741018728781839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1471 %
Double Excitation Contribution (+/-): 2.1950 % / 96.6579 %
||T1||/||T2|| : 0.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.082076 |
| 7 5 | 1 1 | 11 | | -0.064386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654711 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.021421
Printed all double excitations greater than 0.198850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8843 %
Double Excitation Contribution (+/-): 32.6765 % / 54.4391 %
||T1||/||T2|| : 0.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.354029 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591030 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235298 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564801 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.071789
Printed all double excitations greater than 0.186672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0690 %
Double Excitation Contribution (+/-): 0.0907 % / 99.8403 %
||T1||/||T2|| : 0.0263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 4 1 | 9 | | -0.018575 |
| 4 2 | 1 1 | 5 | | 0.018575 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492539 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492539 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.005254
Printed all double excitations greater than 0.199931
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= 0.269346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199577 5.430765
2 0.270307 7.355426
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= 0.270307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199538 5.429712
2 0.270263 7.354243
Converged root to diff. 0.000043 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.760577923445751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1317 %
Double Excitation Contribution (+/-): 2.2017 % / 96.6666 %
||T1||/||T2|| : 0.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.082271 |
| 7 5 | 1 1 | 11 | | -0.062926 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654728 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.021276
Printed all double excitations greater than 0.198865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9960 %
Double Excitation Contribution (+/-): 32.6218 % / 54.3822 %
||T1||/||T2|| : 0.3865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.355566 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.590629 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235396 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564340 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.072100
Printed all double excitations greater than 0.186552
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202256 5.503663
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202154 5.500886
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202158 5.500991
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.828683672226717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0809 %
Double Excitation Contribution (+/-): 2.2215 % / 96.6976 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.082847 |
| 7 5 | 1 1 | 11 | | -0.057931 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654849 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.020793
Printed all double excitations greater than 0.198916
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 0.343959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373186218 6.4577681992
2 0.2870469929 7.8109460088
3 0.3025933232 8.2339831770
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.793522766201008
@@ 4 2 -108.743794395193802
@@ 4 3 -108.728248064844038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4578 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496040 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496042 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496042 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
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 : 7.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4293 %
Double Excitation Contribution : 99.5707 %
||T1||/||T2|| : 0.0657
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 | 5 | | 0.045353 |
| 3 2 | 1 1 | 3 | | 0.045354 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.297885 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.617047 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.617046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.013105
Printed all double excitations greater than 0.199570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2603 %
Double Excitation Contribution : 99.7397 %
||T1||/||T2|| : 0.0511
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 | 5 | | -0.035486 |
| 3 2 | 1 1 | 3 | | -0.035486 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.205847 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.655304 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.655303 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.205848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.010204
Printed all double excitations greater than 0.199740
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= 0.302593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238417 6.487668
2 0.288561 7.852138
3 0.303848 8.268138
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= 0.303848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238384 6.486770
2 0.288517 7.850939
3 0.303811 8.267106
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.727030819724419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4868 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496045 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496046 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496046 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
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 : 7.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4431 %
Double Excitation Contribution : 99.5569 %
||T1||/||T2|| : 0.0667
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 | 5 | | 0.046091 |
| 3 2 | 1 1 | 3 | | 0.046091 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.296289 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615485 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.013313
Printed all double excitations greater than 0.199556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2575 %
Double Excitation Contribution : 99.7425 %
||T1||/||T2|| : 0.0508
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 | 5 | | -0.035298 |
| 3 2 | 1 1 | 3 | | -0.035298 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.211420 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.653992 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.653991 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.211421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.010149
Printed all double excitations greater than 0.199742
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= 0.288517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238784 6.497642
2 0.289056 7.865608
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= 0.289056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238770 6.497260
2 0.289037 7.865103
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 -108.741804160652833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4973 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496048 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496049 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496049 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
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 : 7.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4476 %
Double Excitation Contribution : 99.5524 %
||T1||/||T2|| : 0.0671
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 | 5 | | 0.046329 |
| 3 2 | 1 1 | 3 | | 0.046329 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.295128 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615291 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.013380
Printed all double excitations greater than 0.199552
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240050 6.532083
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240017 6.531208
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.790823910895242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5312 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 | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496053 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496054 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496054 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
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: 1489
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= 0.362833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565146592 4.2589805262
2 0.2089840687 5.6867457865
3 0.3237715152 8.8102710969
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.874326728837673
@@ 4 2 -108.821857319369144
@@ 4 3 -108.707069872825215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0870 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8687 %
||T1||/||T2|| : 0.0295
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 | 5 | | 0.020548 |
| 3 2 | 1 1 | 3 | | 0.020548 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492078 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483168 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483168 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.005898
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2291 %
Double Excitation Contribution (+/-): 0.1646 % / 99.6064 %
||T1||/||T2|| : 0.0479
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 | 5 | | -0.033762 |
| 3 2 | 1 1 | 3 | | 0.033762 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507869 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.461597 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.461597 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.009572
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0159 %
Double Excitation Contribution (+/-): 11.7938 % / 87.1903 %
||T1||/||T2|| : 0.1013
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 | 5 | | 0.069613 |
| 3 2 | 1 1 | 3 | | -0.069612 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.382807 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.351843 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236174 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205902 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.426007 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426012 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236177 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205906 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.351849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.020158
Printed all double excitations greater than 0.198982
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= 0.323772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157674 4.290536
2 0.210411 5.725571
3 0.325183 8.848685
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= 0.325183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157633 4.289405
2 0.210361 5.724208
3 0.325132 8.847292
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.705709379552133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution (+/-): 0.0443 % / 99.8690 %
||T1||/||T2|| : 0.0295
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 | 5 | | 0.020522 |
| 3 2 | 1 1 | 3 | | 0.020522 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492074 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483201 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483201 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.005891
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2291 %
Double Excitation Contribution (+/-): 0.1621 % / 99.6088 %
||T1||/||T2|| : 0.0479
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 | 5 | | -0.033764 |
| 3 2 | 1 1 | 3 | | 0.033764 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507448 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.462223 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.462223 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.009573
Printed all double excitations greater than 0.199771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0386 %
Double Excitation Contribution (+/-): 11.7887 % / 87.1727 %
||T1||/||T2|| : 0.1024
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 | 5 | | 0.070407 |
| 3 2 | 1 1 | 3 | | -0.070407 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.380113 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.353311 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236085 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.206202 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425815 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.425820 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236088 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.206205 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.020382
Printed all double excitations greater than 0.198959
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= 0.210361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160856 4.377105
2 0.214292 5.831176
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= 0.214292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160749 4.374202
2 0.214164 5.827692
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= 0.214164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160752 4.374297
2 0.214168 5.827805
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.816673498994817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0863 %
Double Excitation Contribution (+/-): 0.0441 % / 99.8696 %
||T1||/||T2|| : 0.0294
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 | 5 | | 0.020462 |
| 3 2 | 1 1 | 3 | | 0.020462 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491925 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483436 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483436 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.005876
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2298 %
Double Excitation Contribution (+/-): 0.1553 % / 99.6149 %
||T1||/||T2|| : 0.0480
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 | 5 | | -0.033811 |
| 3 2 | 1 1 | 3 | | 0.033811 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.506269 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.463972 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.463972 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.506269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009587
Printed all double excitations greater than 0.199770
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162168 4.412822
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162131 4.411813
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.868710224749151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0862 %
Double Excitation Contribution (+/-): 0.0440 % / 99.8698 %
||T1||/||T2|| : 0.0294
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 | 5 | | 0.020446 |
| 3 2 | 1 1 | 3 | | 0.020446 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491872 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483520 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483520 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.005872
Printed all double excitations greater than 0.199914
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.597470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0170094961 -0.4628519348
2 0.0886810681 2.4131346154
3 0.3612190900 9.8292714410
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.047850884189970
@@ 5 2 -108.942160319974946
@@ 5 3 -108.669622298079531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9217 %
Double Excitation Contribution : 3.0783 %
||T1||/||T2|| : 5.6112
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 | 13 | | -0.683251 |
| 7 3 | 1 1 | 16 | | -0.683251 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.035416 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040133 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.046229 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.046229 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040133 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.035416 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.060511 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0659 %
Double Excitation Contribution : 2.9341 %
||T1||/||T2|| : 5.7517
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 | 13 | | 0.696133 |
| 7 3 | 1 1 | 16 | | -0.696133 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038758 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038758 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077269 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9548 %
Double Excitation Contribution : 7.0452 %
||T1||/||T2|| : 3.6324
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 | | 0.939118 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.060346 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128787 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059005 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.059749 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.059749 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059005 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.079158 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.079158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053085
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= 0.361219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102612 2.792223
2 0.124654 3.392007
3 0.396063 10.777434
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= 0.396063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090277 2.456575
2 0.120504 3.279094
3 0.391302 10.647874
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= 0.391302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092042 2.504599
2 0.121090 3.295018
3 0.391960 10.665769
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= 0.391960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.091801 2.498020
2 0.121012 3.292891
3 0.391871 10.663348
Converged root to diff. 0.000089 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.638970554242803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0618 %
Double Excitation Contribution : 2.9382 %
||T1||/||T2|| : 5.7475
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 | | 0.290361 |
| 6 2 | 1 1 | 13 | | -0.660367 |
| 7 3 | 1 1 | 16 | | -0.660367 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036693 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036693 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063879 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8908 %
Double Excitation Contribution : 3.1092 %
||T1||/||T2|| : 5.5824
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 | 13 | | 0.695287 |
| 7 3 | 1 1 | 16 | | -0.695287 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039366 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039366 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077375 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2850 %
Double Excitation Contribution : 7.7150 %
||T1||/||T2|| : 3.4586
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 | | 0.910963 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.137127 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.065952 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058615 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058615 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.065952 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.089246 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.089246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.192130
Printed all double excitations greater than 0.055552
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= 0.121012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146842 3.995764
2 0.161229 4.387270
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= 0.161229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143746 3.911519
2 0.153813 4.185461
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= 0.153813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144332 3.927476
2 0.155236 4.224194
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= 0.155236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144221 3.924452
2 0.154963 4.216746
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= 0.154963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144242 3.925019
2 0.155008 4.217986
Converged root to diff. -0.000046 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.875833256614413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7032 %
Double Excitation Contribution : 3.2968 %
||T1||/||T2|| : 5.4160
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 | 13 | | 0.694407 |
| 7 3 | 1 1 | 16 | | -0.694407 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039707 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040013 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040013 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039707 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077044 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8756 %
Double Excitation Contribution : 3.1244 %
||T1||/||T2|| : 5.5683
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 | | 0.420239 |
| 6 2 | 1 1 | 13 | | -0.624602 |
| 7 3 | 1 1 | 16 | | -0.624602 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035949 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.046443 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039005 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039005 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063759 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035352
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145078 3.947782
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145016 3.946077
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.885825735879010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6955 %
Double Excitation Contribution : 3.3045 %
||T1||/||T2|| : 5.4095
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 | 13 | | 0.694371 |
| 7 3 | 1 1 | 16 | | -0.694371 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039713 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040456 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040456 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039713 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077028 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036356
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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= 0.234946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0161510208 0.4394916334
2 0.0760781500 2.0701917704
3 0.2208807599 6.0104712223
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.014690367207606
@@ 5 2 -108.954763238016426
@@ 5 3 -108.809960628142065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4885 %
Double Excitation Contribution (+/-): 0.1185 % / 0.3930 %
||T1||/||T2|| : 13.9459
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 | 13 | | 0.694954 |
| 7 3 | 1 1 | 16 | | 0.694954 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014321 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5251 %
Double Excitation Contribution (+/-): 0.0756 % / 0.3994 %
||T1||/||T2|| : 14.4759
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 | 13 | | -0.703246 |
| 7 3 | 1 1 | 16 | | 0.703246 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1857 %
Double Excitation Contribution (+/-): 0.0988 % / 0.7155 %
||T1||/||T2|| : 11.0368
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 | | 0.973681 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027141 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018047
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= 0.220881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.016120 0.438657
2 0.076845 2.091048
3 0.221231 6.020008
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= 0.221231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.016121 0.438687
2 0.076826 2.090546
3 0.221223 6.019775
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.809618711796503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4887 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3929 %
||T1||/||T2|| : 13.9498
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 | 13 | | 0.694890 |
| 7 3 | 1 1 | 16 | | 0.694890 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014322 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5246 %
Double Excitation Contribution (+/-): 0.0754 % / 0.4000 %
||T1||/||T2|| : 14.4693
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 | 13 | | -0.703234 |
| 7 3 | 1 1 | 16 | | 0.703234 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1854 %
Double Excitation Contribution (+/-): 0.0988 % / 0.7158 %
||T1||/||T2|| : 11.0348
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 | | 0.973625 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027161 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018050
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= 0.076826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.015865 0.431696
2 0.083728 2.278359
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= 0.083728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.015866 0.431741
2 0.083438 2.270467
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= 0.083438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.015866 0.431726
2 0.083450 2.270798
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.947391088552735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4916 %
Double Excitation Contribution (+/-): 0.1169 % / 0.3915 %
||T1||/||T2|| : 13.9890
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 | 13 | | 0.694280 |
| 7 3 | 1 1 | 16 | | 0.694280 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004161 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006206 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004161 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006206 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006215 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006215 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010082 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003983 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010082 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003983 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006078 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004703 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002872 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003704 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006324 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004636 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008749 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008068 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003872 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003832 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003172 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004133 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003268 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008068 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008749 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006078 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006490 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004703 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002872 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003704 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006324 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004636 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011356 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004133 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003872 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006490 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005748 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005748 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003872 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003832 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003172 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008156 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003959 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004008 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004008 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007598 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011915 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011915 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003994 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002954 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003313 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006354 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003055 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008862 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006691 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004070 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003952 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012760 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014187 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002909 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004906 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012760 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003166 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008112 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004589 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008156 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011915 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003959 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004008 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007598 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011915 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003994 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002954 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004008 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003313 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006354 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003055 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008862 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004070 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006691 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012760 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014187 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002909 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003952 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012760 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008112 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004906 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003166 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004589 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003268 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003872 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.002852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5205 %
Double Excitation Contribution (+/-): 0.0736 % / 0.4059 %
||T1||/||T2|| : 14.4066
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 | 13 | | -0.703134 |
| 7 3 | 1 1 | 16 | | 0.703134 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014746 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013849
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.015866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.015787 0.429599
Converged root to diff. 0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.015053918390322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4930 %
Double Excitation Contribution (+/-): 0.1163 % / 0.3908 %
||T1||/||T2|| : 14.0082
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 | 13 | | 0.694035 |
| 7 3 | 1 1 | 16 | | 0.694035 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004178 |
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006218 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004178 |
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006218 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006202 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006202 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010131 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004000 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010131 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004000 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005975 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004702 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002870 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003699 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006319 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004609 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008737 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008058 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003867 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003833 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003170 |
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004136 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003178 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008058 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008737 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005975 |
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006500 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004702 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002870 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003699 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006319 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004609 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011308 |
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004136 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003867 |
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006500 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005757 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005757 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003867 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003833 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003170 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008165 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003950 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004016 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004016 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007590 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011903 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011903 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003985 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002946 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003312 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006367 |
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003040 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008814 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006684 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004059 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003948 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012748 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014123 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002898 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004903 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012748 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003163 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008104 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004587 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008165 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011903 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003950 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004016 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007590 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011903 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003985 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002946 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004016 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003312 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006367 |
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003040 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008814 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004059 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006684 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012748 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014123 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002898 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003948 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012748 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008104 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004903 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003163 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004587 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003178 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003867 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.002848
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.542757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298197627 3.5325754404
2 0.2433798611 6.6227029084
3 0.4759586411 12.9514934503
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.901021625360130
@@ 6 2 -108.787461526978277
@@ 6 3 -108.554882746970350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4577 %
Double Excitation Contribution : 3.5423 %
||T1||/||T2|| : 5.2183
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 | | 0.979705 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077509 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044081 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6830 %
Double Excitation Contribution : 3.3170 %
||T1||/||T2|| : 5.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.979206 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061093 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047877 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3414 %
Double Excitation Contribution : 65.6586 %
||T1||/||T2|| : 0.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.571284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614090 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.250431 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.178975 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.117203
Printed all double excitations greater than 0.162060
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= 0.475959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136430 3.712452
2 0.249381 6.786012
3 0.480032 13.062339
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= 0.480032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136062 3.702424
2 0.249042 6.776786
3 0.479798 13.055963
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= 0.479798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136082 3.702979
2 0.249061 6.777300
3 0.479814 13.056413
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.551027041348803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution : 3.7083 %
||T1||/||T2|| : 5.0957
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 | | 0.978839 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082450 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.038870 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043638 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution : 3.3464 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978984 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061351 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047458 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1814 %
Double Excitation Contribution : 64.8186 %
||T1||/||T2|| : 0.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.577642 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609653 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.246376 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.177410 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.118628
Printed all double excitations greater than 0.161020
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= 0.249061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152459 4.148622
2 0.264735 7.203810
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= 0.264735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151576 4.124606
2 0.263862 7.180057
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= 0.263862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151624 4.125904
2 0.263910 7.181345
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.766931821179270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8522 %
Double Excitation Contribution : 4.1478 %
||T1||/||T2|| : 4.8072
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 | | 0.976466 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094318 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.046227 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042205 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5749 %
Double Excitation Contribution : 3.4251 %
||T1||/||T2|| : 5.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978331 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061659 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.046260 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037014
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157414 4.283448
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157140 4.276001
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157153 4.276339
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.873688826596677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6898 %
Double Excitation Contribution : 4.3102 %
||T1||/||T2|| : 4.7118
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 | | 0.975550 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098353 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048630 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041562 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.567740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0921015157 2.5062097294
2 0.2050432534 5.5795107474
3 0.4936610301 13.4331999598
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.938739872366725
@@ 6 2 -108.825798134664780
@@ 6 3 -108.537180357935483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1746 %
Double Excitation Contribution (+/-): 0.1541 % / 0.6713 %
||T1||/||T2|| : 10.9612
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 | | 0.987461 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019169 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026379 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021624 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.0860 % / 0.7121 %
||T1||/||T2|| : 11.1489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.020927 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028028 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8830 %
Double Excitation Contribution (+/-): 8.4330 % / 76.6840 %
||T1||/||T2|| : 0.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.115016 |
| 6 1 | 1 1 | 1 | | 0.358342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.647967 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.234382 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.519951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.077157
Printed all double excitations greater than 0.184518
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= 0.493661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098278 2.674286
2 0.210441 5.726396
3 0.499681 13.597014
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= 0.499681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097824 2.661939
2 0.210039 5.715462
3 0.499223 13.584543
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= 0.499223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097859 2.662875
2 0.210069 5.716282
3 0.499263 13.585627
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.531578766978143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.1502 % / 0.6887 %
||T1||/||T2|| : 10.8722
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 | | 0.987231 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020018 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027780 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021548 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1995 %
Double Excitation Contribution (+/-): 0.0851 % / 0.7154 %
||T1||/||T2|| : 11.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021159 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027858 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9465 %
Double Excitation Contribution (+/-): 8.0041 % / 75.0494 %
||T1||/||T2|| : 0.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.115519 |
| 6 1 | 1 1 | 1 | | 0.387262 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.634751 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.228026 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.524296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.082332
Printed all double excitations greater than 0.182267
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= 0.210069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114060 3.103742
2 0.225062 6.124245
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= 0.225062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113428 3.086525
2 0.224460 6.107864
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= 0.224460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113453 3.087218
2 0.224484 6.108514
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.806357616538278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1396 % / 0.7391 %
||T1||/||T2|| : 10.6209
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 | | 0.986521 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022201 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031312 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1934 %
Double Excitation Contribution (+/-): 0.0828 % / 0.7238 %
||T1||/||T2|| : 11.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.985280 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021693 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017962
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117745 3.204017
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117594 3.199898
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117599 3.200044
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.913241927469429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1107 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7527 %
||T1||/||T2|| : 10.5569
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 | | 0.986295 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022762 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032149 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.542757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298197627 3.5325754404
2 0.2433798611 6.6227029084
3 0.4759586411 12.9514934503
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.901021625360130
@@ 7 2 -108.787461526978291
@@ 7 3 -108.554882746970350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4577 %
Double Excitation Contribution : 3.5423 %
||T1||/||T2|| : 5.2183
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 | | 0.979705 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077509 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044081 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.044888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6830 %
Double Excitation Contribution : 3.3170 %
||T1||/||T2|| : 5.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.979206 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061093 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047877 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196655
Printed all double excitations greater than 0.036425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3414 %
Double Excitation Contribution : 65.6586 %
||T1||/||T2|| : 0.7232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.571284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.250431 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614090 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.178975 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.117203
Printed all double excitations greater than 0.162060
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= 0.475959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136430 3.712452
2 0.249381 6.786012
3 0.480032 13.062339
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= 0.480032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136062 3.702424
2 0.249042 6.776786
3 0.479798 13.055963
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= 0.479798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136082 3.702979
2 0.249061 6.777300
3 0.479814 13.056413
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.551027041348803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2917 %
Double Excitation Contribution : 3.7083 %
||T1||/||T2|| : 5.0957
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 | | 0.978839 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.038870 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082450 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043638 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6536 %
Double Excitation Contribution : 3.3464 %
||T1||/||T2|| : 5.3743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978984 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061351 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047458 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1814 %
Double Excitation Contribution : 64.8186 %
||T1||/||T2|| : 0.7367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.577642 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.246376 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609653 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.177410 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.118628
Printed all double excitations greater than 0.161020
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= 0.249061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152459 4.148622
2 0.264735 7.203810
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= 0.264735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151576 4.124606
2 0.263862 7.180057
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= 0.263862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151624 4.125904
2 0.263910 7.181345
Converged root to diff. -0.000047 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.766931821179270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8522 %
Double Excitation Contribution : 4.1478 %
||T1||/||T2|| : 4.8072
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 | | 0.976466 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.046227 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094318 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042205 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5749 %
Double Excitation Contribution : 3.4251 %
||T1||/||T2|| : 5.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978331 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061659 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.046260 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037014
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157414 4.283448
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157140 4.276001
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157153 4.276339
Converged root to diff. -0.000012 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.873688826596691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6898 %
Double Excitation Contribution : 4.3102 %
||T1||/||T2|| : 4.7118
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 | | 0.975550 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048630 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098353 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041562 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041522
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.567740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0921015157 2.5062097294
2 0.2050432534 5.5795107474
3 0.4936610301 13.4331999598
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.938739872366725
@@ 7 2 -108.825798134664780
@@ 7 3 -108.537180357935483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1746 %
Double Excitation Contribution (+/-): 0.1541 % / 0.6713 %
||T1||/||T2|| : 10.9612
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 | | 0.987461 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026379 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019169 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021624 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2019 %
Double Excitation Contribution (+/-): 0.0860 % / 0.7121 %
||T1||/||T2|| : 11.1489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.020927 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028028 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8830 %
Double Excitation Contribution (+/-): 8.4330 % / 76.6840 %
||T1||/||T2|| : 0.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.115016 |
| 7 1 | 1 1 | 1 | | 0.358342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.234382 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.647967 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.519951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.077157
Printed all double excitations greater than 0.184518
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= 0.493661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098278 2.674286
2 0.210441 5.726396
3 0.499681 13.597014
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= 0.499681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097824 2.661939
2 0.210039 5.715462
3 0.499223 13.584543
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= 0.499223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097859 2.662875
2 0.210069 5.716282
3 0.499263 13.585627
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.531578766978143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.1502 % / 0.6887 %
||T1||/||T2|| : 10.8722
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 | | 0.987231 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027780 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020018 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021548 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1995 %
Double Excitation Contribution (+/-): 0.0851 % / 0.7154 %
||T1||/||T2|| : 11.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021159 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027858 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9465 %
Double Excitation Contribution (+/-): 8.0041 % / 75.0494 %
||T1||/||T2|| : 0.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.115519 |
| 7 1 | 1 1 | 1 | | 0.387262 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.228026 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.634751 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.524296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.082332
Printed all double excitations greater than 0.182267
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= 0.210069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114060 3.103742
2 0.225062 6.124245
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= 0.225062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113428 3.086525
2 0.224460 6.107864
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= 0.224460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113453 3.087218
2 0.224484 6.108514
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.806357616538278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1396 % / 0.7391 %
||T1||/||T2|| : 10.6209
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 | | 0.986521 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031312 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022201 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1934 %
Double Excitation Contribution (+/-): 0.0828 % / 0.7238 %
||T1||/||T2|| : 11.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.985280 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021693 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017962
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117745 3.204017
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117594 3.199898
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117599 3.200044
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.913241927469429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1107 %
Double Excitation Contribution (+/-): 0.1366 % / 0.7527 %
||T1||/||T2|| : 10.5569
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 | | 0.986295 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032149 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022762 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018860
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 0.879479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0512776410 -1.3953355894
2 -0.0101980405 -0.2775027994
3 0.7003984899 19.0588124081
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.082119028999472
@@ 8 2 -109.041039428587496
@@ 8 3 -108.330442898168315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -1.3953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution : 1.9847 %
||T1||/||T2|| : 7.0275
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 | 6 | | 0.699732 |
| 7 2 | 1 1 | 3 | | -0.699732 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.029074 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.031410 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.031410 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.029074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : -0.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8983 %
Double Excitation Contribution : 3.1017 %
||T1||/||T2|| : 5.5893
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 | 6 | | 0.695888 |
| 7 2 | 1 1 | 3 | | 0.695888 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074493 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4192 %
Double Excitation Contribution : 99.5808 %
||T1||/||T2|| : 0.0649
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 | 6 | | 0.024819 |
| 7 2 | 1 1 | 3 | | 0.024819 |
| 8 1 | 1 2 | 2 | | 0.051399 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690916 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.012949
Printed all double excitations greater than 0.199580
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= 0.700398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034057 0.926725
2 0.064126 1.744959
3 0.734544 19.987950
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= 0.734544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022531 0.613106
2 0.053918 1.467177
3 0.729245 19.843761
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= 0.729245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024420 0.664495
2 0.055586 1.512585
3 0.730095 19.866891
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= 0.730095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024122 0.656385
2 0.055323 1.505415
3 0.729959 19.863198
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= 0.729959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024169 0.657663
2 0.055365 1.506553
3 0.729981 19.863784
Converged root to diff. -0.000022 for root 3 in 6 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.300860729530712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4154 %
Double Excitation Contribution : 1.5846 %
||T1||/||T2|| : 7.8809
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 | 6 | | 0.700916 |
| 7 2 | 1 1 | 3 | | -0.700916 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006391 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008012 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006391 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008012 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005715 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005715 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.005542 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.005542 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012221 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012221 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011757 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013756 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015597 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015194 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005722 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005525 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015597 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005525 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005722 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011757 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009589 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009589 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013756 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015194 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.012949 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022006 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006150 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022006 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005068 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005950 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005663 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006589 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006136 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006150 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009661 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006174 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.005081 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005115 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006146 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008645 |
| 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | -0.005267 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006348 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006348 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024011 |
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | -0.005267 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024011 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006146 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005060 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008645 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008142 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.012949 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006150 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006150 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006136 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022006 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022006 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005068 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005950 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005663 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006589 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009661 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006174 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.005081 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006146 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008645 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006348 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006348 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024011 |
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005115 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006146 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008645 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024011 |
| 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | -0.005267 |
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | 0.005267 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005060 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008142 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.009940 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.024452 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.018807 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013756 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006877 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011348 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007038 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006690 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006311 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.011757 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012865 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013994 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008665 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018404 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005209 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006875 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007072 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009814 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.011757 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.009940 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013756 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013994 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012865 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008665 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.024452 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006877 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011348 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006690 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006311 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006875 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009814 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.018807 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005209 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018404 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007072 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.005035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.5066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1301 %
Double Excitation Contribution : 2.8699 %
||T1||/||T2|| : 5.8176
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 | 6 | | 0.696525 |
| 7 2 | 1 1 | 3 | | 0.696525 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076650 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4375 %
Double Excitation Contribution : 99.5625 %
||T1||/||T2|| : 0.0663
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 | 6 | | 0.025058 |
| 7 2 | 1 1 | 3 | | 0.025058 |
| 8 1 | 1 2 | 2 | | 0.053560 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688368 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013228
Printed all double excitations greater than 0.199562
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= 0.055365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129906 3.534914
2 0.151489 4.122217
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= 0.151489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122444 3.331883
2 0.144514 3.932431
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= 0.144514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123026 3.347714
2 0.145057 3.947202
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= 0.145057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122983 3.346530
2 0.145016 3.946095
Converged root to diff. 0.000041 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.885825059217950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1728 %
Double Excitation Contribution : 1.8272 %
||T1||/||T2|| : 7.3300
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 | 6 | | 0.699408 |
| 7 2 | 1 1 | 3 | | -0.699408 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007300 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008226 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007300 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008226 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005568 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005568 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012125 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012125 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012736 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012736 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012082 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024338 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.021804 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006346 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014108 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016674 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015859 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005609 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005414 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016674 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005414 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005609 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012082 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009808 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.021804 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006346 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024338 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009808 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014108 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015859 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013348 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022672 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006704 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022672 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005611 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006748 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006319 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006704 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009913 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007724 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006263 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008489 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007561 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007561 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024717 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024717 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006263 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005714 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008489 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008415 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013348 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006704 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006704 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006319 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022672 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022672 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005611 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006748 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009913 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007724 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006263 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008489 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007561 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007561 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024717 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006263 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008489 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024717 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005714 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008415 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015352 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019993 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014108 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011664 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007405 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007007 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006353 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012082 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008120 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005543 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.010654 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008871 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019179 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006839 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007035 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010154 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012082 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014108 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.010654 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008120 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008871 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005543 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015352 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011664 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007007 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006353 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006839 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010154 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019993 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019179 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007035 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.005407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6956 %
Double Excitation Contribution : 3.3044 %
||T1||/||T2|| : 5.4095
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 | 6 | | 0.694372 |
| 7 2 | 1 1 | 3 | | 0.694372 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077027 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036356
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124781 3.395453
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124637 3.391545
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124648 3.391848
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.906193254379701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1610 %
Double Excitation Contribution : 1.8390 %
||T1||/||T2|| : 7.3060
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 | 6 | | 0.699350 |
| 7 2 | 1 1 | 3 | | -0.699350 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007322 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008227 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007322 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008227 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005567 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005567 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012243 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012243 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012746 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012746 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012085 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024751 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.022152 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006422 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014111 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016691 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015868 |
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005607 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016691 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005607 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012085 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.022152 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006422 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024751 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014111 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015868 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013353 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022680 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006713 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022680 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005600 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006749 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006321 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006713 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009916 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007775 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006265 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008485 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007581 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007581 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024725 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024725 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006265 |
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005726 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008485 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008419 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013353 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006713 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006713 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006321 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022680 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022680 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005600 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006749 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009916 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007775 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006265 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008485 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007581 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007581 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024725 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006265 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008485 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024725 |
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005726 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008419 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015175 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020007 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014111 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011666 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007408 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007011 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006351 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012085 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008474 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005621 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.011073 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008873 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019184 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006838 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007034 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010159 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012085 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014111 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.011073 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008474 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008873 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005621 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015175 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011666 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007011 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006351 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006838 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010159 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020007 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019184 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007034 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.005424
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 0.713661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0279126424 0.7595416362
2 0.0613075804 1.6682641262
3 0.6050554089 16.4643952007
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.002928745661862
@@ 8 2 -108.969533807610802
@@ 8 3 -108.425785979114806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5369 %
Double Excitation Contribution (+/-): 0.0895 % / 0.3736 %
||T1||/||T2|| : 14.6601
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 | 6 | | 0.703754 |
| 7 2 | 1 1 | 3 | | 0.703754 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003808 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004382 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003808 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004382 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003105 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003105 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007234 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007234 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007017 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007017 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007217 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004771 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002799 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004771 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002799 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006979 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007217 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006690 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011561 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003809 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007382 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002917 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002876 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003344 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003127 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002890 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002956 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004830 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003365 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004131 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004774 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003199 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004066 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004360 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004823 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003387 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003613 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003664 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005502 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010316 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012561 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012346 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003038 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004274 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006690 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003809 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002890 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007382 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003127 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011561 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002917 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002876 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003344 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002956 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004830 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003365 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004131 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003387 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004774 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003038 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003613 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010316 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012561 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003664 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012346 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003199 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004360 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004066 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005502 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004823 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004274 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004087 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008732 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009842 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007152 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003643 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004849 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006044 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003804 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003628 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003300 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005470 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006165 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007023 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004570 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006175 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003591 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003630 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005243 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005470 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006165 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004087 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007152 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006979 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007023 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004570 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008732 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003643 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004849 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006044 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003628 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003300 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005243 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009842 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003591 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006175 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003630 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.002722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0844 %
Double Excitation Contribution (+/-): 0.1039 % / 0.8116 %
||T1||/||T2|| : 10.4030
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 | 6 | | 0.702835 |
| 7 2 | 1 1 | 3 | | -0.702835 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.040167 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.040167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0419 %
Double Excitation Contribution (+/-): 0.5380 % / 98.4202 %
||T1||/||T2|| : 0.1026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.024128 |
| 8 1 | 1 2 | 2 | | -0.096763 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690050 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.020414
Printed all double excitations greater than 0.198955
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= 0.605055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044848 1.220380
2 0.077661 2.113273
3 0.612527 16.667720
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= 0.612527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043866 1.193643
2 0.076701 2.087137
3 0.612044 16.654562
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= 0.612044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.043927 1.195315
2 0.076761 2.088773
3 0.612075 16.655408
Converged root to diff. -0.000031 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.418766371140947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5370 %
Double Excitation Contribution (+/-): 0.0847 % / 0.3783 %
||T1||/||T2|| : 14.6624
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 | 6 | | 0.703623 |
| 7 2 | 1 1 | 3 | | 0.703623 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003911 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004396 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003911 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004396 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003103 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003103 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007843 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002781 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007843 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002781 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007071 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007071 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008687 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004827 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008397 |
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002791 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004827 |
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002791 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005348 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006526 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008687 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005348 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008397 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006722 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011609 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003846 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002786 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007420 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002947 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002852 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003143 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002929 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003022 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004848 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003383 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004409 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004766 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003210 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004068 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004349 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004843 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003489 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003714 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003706 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005525 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009398 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012776 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002748 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012390 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003046 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003992 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004306 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006722 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003846 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002929 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002786 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007420 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003143 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011609 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002947 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002852 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003022 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004848 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003383 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004409 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003489 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004766 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003046 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003992 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003714 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009398 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012776 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002748 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003706 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012390 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003210 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004349 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004068 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005525 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004843 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004306 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003777 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007828 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009889 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007179 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003652 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004861 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006065 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003836 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003659 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003301 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005494 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006194 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005464 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004589 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006230 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003600 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003628 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005269 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005494 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006194 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003777 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007179 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006526 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005464 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004589 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007828 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003652 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004861 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006065 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003659 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003301 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005269 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009889 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003600 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006230 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003628 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.002722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0839 %
Double Excitation Contribution (+/-): 0.0988 % / 0.8173 %
||T1||/||T2|| : 10.4000
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 | 6 | | 0.702716 |
| 7 2 | 1 1 | 3 | | -0.702716 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.039964 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.039964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0626 %
Double Excitation Contribution (+/-): 0.5422 % / 98.3952 %
||T1||/||T2|| : 0.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.024618 |
| 8 1 | 1 2 | 2 | | -0.097691 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689735 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.020616
Printed all double excitations greater than 0.198935
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= 0.076761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083730 2.278400
2 0.116839 3.179351
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= 0.116839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081978 2.230722
2 0.115015 3.129726
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= 0.115015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082058 2.232915
2 0.115098 3.131978
Converged root to diff. -0.000083 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.915743312703555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5214 %
Double Excitation Contribution (+/-): 0.0740 % / 0.4046 %
||T1||/||T2|| : 14.4199
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 | 6 | | 0.703157 |
| 7 2 | 1 1 | 3 | | 0.703157 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004250 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004250 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009423 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003141 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009423 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003141 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007213 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007213 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005120 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011992 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005466 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005285 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011992 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005120 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005466 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006788 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011683 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003920 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002980 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007496 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003006 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002770 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003177 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003021 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003176 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004881 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005112 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004741 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003232 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004310 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004883 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003745 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003952 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003804 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005572 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006886 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013134 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002790 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012446 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006788 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003920 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003021 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002980 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007496 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003177 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011683 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003006 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002770 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003176 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004881 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005112 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003745 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004741 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003952 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006886 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013134 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002790 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003804 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012446 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003232 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004310 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005572 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004883 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002872 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005413 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009879 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007219 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003663 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004847 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006072 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003875 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003741 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003295 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005546 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006245 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004720 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004630 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006285 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003613 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005331 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005546 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006245 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002872 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007219 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005285 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004720 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004630 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005413 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003663 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004847 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006072 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003741 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003295 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005331 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009879 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003613 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006285 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.002767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0804 %
Double Excitation Contribution (+/-): 0.0875 % / 0.8321 %
||T1||/||T2|| : 10.3801
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 | 6 | | 0.702327 |
| 7 2 | 1 1 | 3 | | -0.702327 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038723 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019179
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.082058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083506 2.272307
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083445 2.270654
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.947396368032102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5204 %
Double Excitation Contribution (+/-): 0.0737 % / 0.4059 %
||T1||/||T2|| : 14.4050
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 | 6 | | 0.703134 |
| 7 2 | 1 1 | 3 | | 0.703134 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004263 |
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004263 |
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009485 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003157 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009485 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003157 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007216 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007216 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005255 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012111 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008393 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005470 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005233 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012111 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005255 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005470 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008393 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006790 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011684 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003921 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007498 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003007 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003179 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003024 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003179 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004882 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005142 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004738 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003233 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 |
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004308 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004885 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003755 |
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003957 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003807 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005574 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006796 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013130 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002788 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012447 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004384 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006790 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003921 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003024 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007498 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003179 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011684 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003007 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003179 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004882 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005142 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003755 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004738 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003957 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006796 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013130 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002788 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003807 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012447 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003233 |
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004308 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005574 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004885 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004384 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002827 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005331 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009872 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007220 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003665 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004845 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006070 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003872 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003745 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003296 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005548 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006246 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004873 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004632 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006283 |
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003612 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003614 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005334 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005548 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006246 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002827 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007220 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005233 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004873 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004632 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005331 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003665 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004845 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006070 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003745 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003296 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005334 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009872 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003612 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006283 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003614 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.002770
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4882691073
Total MP2 energy: -109.1284983240
Total CC2 energy: -109.1893984308
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5843285 | 15.90039 | 128245.282 | 78.86 |
| ^1Ag | 2 | 0.6936388 | 18.87487 | 152236.112 | 23.13 |
| ^1Ag | 3 | 0.7281997 | 19.81532 | 159821.363 | 20.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5306864 | 14.44071 | 116472.197 | 93.98 |
| ^3Ag | 2 | 0.7363661 | 20.03754 | 161613.679 | 33.09 |
| ^3Ag | 3 | 0.7374174 | 20.06615 | 161844.400 | 36.39 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4685743 | 12.75055 | 102840.164 | 72.72 |
| ^1B3u | 2 | 0.8487287 | 23.09508 | 186274.410 | 45.33 |
| ^1B3u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4123917 | 11.22175 | 90509.508 | 93.69 |
| ^3B3u | 2 | 0.8162944 | 22.21250 | 179155.915 | 62.93 |
| ^3B3u | 3 | 0.8715265 | 23.71544 | 191277.953 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4685741 | 12.75055 | 102840.119 | 72.72 |
| ^1B2u | 2 | 0.8487285 | 23.09508 | 186274.377 | 45.33 |
| ^1B2u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4123922 | 11.22176 | 90509.626 | 93.69 |
| ^3B2u | 2 | 0.8162945 | 22.21250 | 179155.932 | 62.93 |
| ^3B2u | 3 | 0.8715264 | 23.71544 | 191277.932 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7281998 | 19.81533 | 159821.390 | 11.48 |
| ^1B1g | 2 | 0.7338653 | 19.96949 | 161064.823 | 10.72 |
| ^1B1g | 3 | 0.7823768 | 21.28955 | 171711.850 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7331371 | 19.94967 | 160904.990 | 32.44 |
| ^3B1g | 2 | 0.7363659 | 20.03754 | 161613.632 | 33.09 |
| ^3B1g | 3 | 0.7823755 | 21.28952 | 171711.570 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3110809 | 8.46494 | 68274.363 | 97.06 |
| ^1B1u | 2 | 0.3561493 | 9.69132 | 78165.745 | 95.54 |
| ^1B1u | 3 | 0.4653035 | 12.66155 | 102122.307 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1725172 | 4.69443 | 37863.147 | 99.35 |
| ^3B1u | 2 | 0.2285590 | 6.21941 | 50162.902 | 99.33 |
| ^3B1u | 3 | 0.3273200 | 8.90683 | 71838.437 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 |
| ^1B2g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 |
| ^1B2g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 |
| ^3B2g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 |
| ^3B2g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 |
| ^1B3g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 |
| ^1B3g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 |
| ^3B3g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 |
| ^3B3g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2771720 | 7.54223 | 60832.222 | 97.72 |
| ^1Au | 2 | 0.3110808 | 8.46494 | 68274.353 | 97.06 |
| ^1Au | 3 | 1.1090991 | 30.18012 | 243419.104 | 84.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2285576 | 6.21937 | 50162.605 | 99.33 |
| ^3Au | 2 | 0.2708682 | 7.37070 | 59448.690 | 99.09 |
| ^3Au | 3 | 1.1063148 | 30.10436 | 242808.028 | 95.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6050699269
2 ^1Ag -108.4957596621
3 ^1Ag -108.4611987145
1 ^3Ag -108.6587120486
2 ^3Ag -108.4530323230
3 ^3Ag -108.4519810776
1 ^1B3u -108.7208241613
2 ^1B3u -108.3406697628
3 ^1B3u -108.3178647580
1 ^3B3u -108.7770067673
2 ^3B3u -108.3731040122
3 ^3B3u -108.3178719411
1 ^1B2u -108.7208243691
2 ^1B2u -108.3406699123
3 ^1B2u -108.3178647582
1 ^3B2u -108.7770062252
2 ^3B2u -108.3731039353
3 ^3B2u -108.3178720379
1 ^1B1g -108.4611985885
2 ^1B1g -108.4555330930
3 ^1B1g -108.4070216696
1 ^3B1g -108.4562613464
2 ^3B1g -108.4530325365
3 ^3B1g -108.4070229427
1 ^1B1u -108.8783175431
2 ^1B1u -108.8332490891
3 ^1B1u -108.7240949593
1 ^3B1u -109.0168812364
2 ^3B1u -108.9608394287
3 ^3B1u -108.8620784244
1 ^1B2g -108.9226345611
2 ^1B2g -108.7730428375
3 ^1B2g -108.5381718931
1 ^3B2g -108.9607731026
2 ^3B2g -108.8197734948
3 ^3B2g -108.5543459240
1 ^1B3g -108.9226345611
2 ^1B3g -108.7730428375
3 ^1B3g -108.5381718931
1 ^3B3g -108.9607731026
2 ^3B3g -108.8197734948
3 ^3B3g -108.5543459240
1 ^1Au -108.9122264322
2 ^1Au -108.8783175850
3 ^1Au -108.0802993767
1 ^3Au -108.9608407831
2 ^3Au -108.9185302673
3 ^3Au -108.0830836433
Total SCF energy: -108.4882691073
Total RSTAR energy: -109.1893984308
Total CCSD energy: -108.9731335329
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1961168 | 5.33661 | 43042.673 | 0.56 |
| ^1Ag | 2 | 0.2679931 | 7.29246 | 58817.688 | 0.00 |
| ^1Ag | 3 | 0.3329389 | 9.05973 | 73071.649 | 2.06 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1964086 | 5.34455 | 43106.696 | 0.08 |
| ^3Ag | 2 | 0.3519071 | 9.57588 | 77234.676 | 3.76 |
| ^3Ag | 3 | 0.3847836 | 10.47049 | 84450.241 | 1.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 |
| ^1B3u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 |
| ^1B3u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2605833 | 7.09083 | 57191.429 | 0.94 |
| ^3B3u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 |
| ^3B3u | 3 | 0.3371691 | 9.17484 | 74000.056 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 |
| ^1B2u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 |
| ^1B2u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2605833 | 7.09083 | 57191.430 | 0.94 |
| ^3B2u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 |
| ^3B2u | 3 | 0.3371691 | 9.17484 | 74000.055 | 0.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2679932 | 7.29246 | 58817.698 | 0.00 |
| ^1B1g | 2 | 0.3329375 | 9.05969 | 73071.325 | 1.13 |
| ^1B1g | 3 | 0.3439588 | 9.35959 | 75490.227 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1964087 | 5.34455 | 43106.734 | 0.08 |
| ^3B1g | 2 | 0.2583210 | 7.02927 | 56694.904 | 0.24 |
| ^3B1g | 3 | 0.3628330 | 9.87319 | 79632.643 | 2.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2005031 | 5.45597 | 44005.339 | 95.02 |
| ^1B1u | 2 | 0.2699952 | 7.34694 | 59257.098 | 94.98 |
| ^1B1u | 3 | 0.5974701 | 16.25799 | 131129.529 | 82.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0016751 | -0.04558 | -367.639 | 99.54 |
| ^3B1u | 2 | 0.1022449 | 2.78223 | 22440.171 | 99.42 |
| ^3B1u | 3 | 0.2349457 | 6.39320 | 51564.620 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 |
| ^1B2g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 |
| ^1B2g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 |
| ^3B2g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 |
| ^3B2g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 |
| ^1B3g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 |
| ^1B3g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 |
| ^3B3g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 |
| ^3B3g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1773724 | 4.82655 | 38928.736 | 96.74 |
| ^1Au | 2 | 0.2005026 | 5.45595 | 44005.237 | 95.02 |
| ^1Au | 3 | 0.8794788 | 23.93183 | 193023.278 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1022444 | 2.78221 | 22440.055 | 99.42 |
| ^3Au | 2 | 0.1449315 | 3.94379 | 31808.779 | 99.01 |
| ^3Au | 3 | 0.7136612 | 19.41971 | 156630.526 | 1.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7770166844
2 ^1Ag -108.7051404270
3 ^1Ag -108.6401946016
1 ^3Ag -108.7767249736
2 ^3Ag -108.6212264532
3 ^3Ag -108.5883499213
1 ^1B3u -108.6626385806
2 ^1B3u -108.6228777269
3 ^1B3u -108.5706072719
1 ^3B3u -108.7125502042
2 ^3B3u -108.6451914391
3 ^3B3u -108.6359644681
1 ^1B2u -108.6626385806
2 ^1B2u -108.6228777271
3 ^1B2u -108.5706072719
1 ^3B2u -108.7125502040
2 ^3B2u -108.6451914396
3 ^3B2u -108.6359644683
1 ^1B1g -108.7051403782
2 ^1B1g -108.6401960777
3 ^1B1g -108.6291747454
1 ^3B1g -108.7767247981
2 ^3B1g -108.7148125413
3 ^3B1g -108.6103005097
1 ^1B1u -108.7726304520
2 ^1B1u -108.7031383259
3 ^1B1u -108.3756634310
1 ^3B1u -108.9748086180
2 ^3B1u -108.8708885907
3 ^3B1u -108.7381878362
1 ^1B2g -108.7869578890
2 ^1B2g -108.6706913893
3 ^1B2g -108.4303762973
1 ^3B2g -108.8376030414
2 ^3B2g -108.7244446157
3 ^3B2g -108.4053938543
1 ^1B3g -108.7869578890
2 ^1B3g -108.6706913893
3 ^1B3g -108.4303762973
1 ^3B3g -108.8376030414
2 ^3B3g -108.7244446157
3 ^3B3g -108.4053938543
1 ^1Au -108.7957611599
2 ^1Au -108.7726309204
3 ^1Au -108.0936547572
1 ^3Au -108.8708891190
2 ^3Au -108.8282020683
3 ^3Au -108.2594723409
Total SCF energy: -108.4882691073
Total RSTAR energy: -108.9731335329
Total CC3 energy: -109.0308413880
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1587545 | 4.31993 | 34842.589 | 0.43 |
| ^1Ag | 2 | 0.2400187 | 6.53124 | 52678.013 | 0.00 |
| ^1Ag | 3 | 0.2890402 | 7.86518 | 63436.981 | 0.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1621290 | 4.41175 | 35583.202 | 0.09 |
| ^3Ag | 2 | 0.2870038 | 7.80977 | 62990.042 | 3.31 |
| ^3Ag | 3 | 0.3342519 | 9.09546 | 73359.819 | 0.70 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 |
| ^1B3u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 |
| ^1B3u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 |
| ^3B3u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 |
| ^3B3u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 |
| ^1B2u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 |
| ^1B2u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 |
| ^3B2u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 |
| ^3B2u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2400175 | 6.53121 | 52677.747 | 0.00 |
| ^1B1g | 2 | 0.2890372 | 7.86510 | 63436.338 | 0.45 |
| ^1B1g | 3 | 0.3038106 | 8.26711 | 66678.712 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1621312 | 4.41181 | 35583.677 | 0.09 |
| ^3B1g | 2 | 0.2141679 | 5.82780 | 47004.418 | 0.23 |
| ^3B1g | 3 | 0.3251320 | 8.84729 | 71358.227 | 1.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1450157 | 3.94608 | 31827.257 | 96.70 |
| ^1B1u | 2 | 0.1550081 | 4.21799 | 34020.352 | 96.88 |
| ^1B1u | 3 | 0.3918708 | 10.66335 | 86005.706 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0157875 | 0.42960 | 3464.949 | 99.49 |
| ^3B1u | 2 | 0.0834503 | 2.27080 | 18315.224 | 99.52 |
| ^3B1u | 3 | 0.2212227 | 6.01978 | 48552.765 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 |
| ^1B2g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 |
| ^1B2g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 |
| ^3B2g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 |
| ^3B2g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 |
| ^1B3g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 |
| ^1B3g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 |
| ^3B3g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 |
| ^3B3g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1246481 | 3.39185 | 27357.103 | 98.16 |
| ^1Au | 2 | 0.1450163 | 3.94610 | 31827.405 | 96.70 |
| ^1Au | 3 | 0.7299807 | 19.86378 | 160212.234 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0834450 | 2.27065 | 18314.065 | 99.52 |
| ^3Au | 2 | 0.1150981 | 3.13198 | 25261.107 | 99.08 |
| ^3Au | 3 | 0.6120750 | 16.65541 | 134334.937 | 1.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8720868707
2 ^1Ag -108.7908226971
3 ^1Ag -108.7418012347
1 ^3Ag -108.8687123894
2 ^3Ag -108.7438376354
3 ^3Ag -108.6965894550
1 ^1B3u -108.7752974533
2 ^1B3u -108.7290706975
3 ^1B3u -108.6833454858
1 ^3B3u -108.8286836722
2 ^3B3u -108.7605779234
3 ^3B3u -108.7410187288
1 ^1B2u -108.7752974533
2 ^1B2u -108.7290706975
3 ^1B2u -108.6833454858
1 ^3B2u -108.8286836722
2 ^3B2u -108.7605779234
3 ^3B2u -108.7410187288
1 ^1B1g -108.7908239109
2 ^1B1g -108.7418041607
3 ^1B1g -108.7270308197
1 ^3B1g -108.8687102247
2 ^3B1g -108.8166734990
3 ^3B1g -108.7057093796
1 ^1B1u -108.8858257359
2 ^1B1u -108.8758332566
3 ^1B1u -108.6389705542
1 ^3B1u -109.0150539184
2 ^3B1u -108.9473910886
3 ^3B1u -108.8096187118
1 ^1B2g -108.8736888266
2 ^1B2g -108.7669318212
3 ^1B2g -108.5510270413
1 ^3B2g -108.9132419275
2 ^3B2g -108.8063576165
3 ^3B2g -108.5315787670
1 ^1B3g -108.8736888266
2 ^1B3g -108.7669318212
3 ^1B3g -108.5510270413
1 ^3B3g -108.9132419275
2 ^3B3g -108.8063576165
3 ^3B3g -108.5315787670
1 ^1Au -108.9061932544
2 ^1Au -108.8858250592
3 ^1Au -108.3008607295
1 ^3Au -108.9473963680
2 ^3Au -108.9157433127
3 ^3Au -108.4187663711
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1596.554 319.530
Date and time (Linux) : Wed Oct 9 09:21:13 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 37 seconds
Total wall time used in DALTON: 5 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 09:21:13 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink