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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 09:34:32 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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-pVTZ
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-pVTZ"
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
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: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.31 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.09 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 09:34:32 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** 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 -108.419049478 1.38D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009201
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.510704948 2.30D-01 -9.17D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012417
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.513975812 5.73D-02 -3.27D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011694
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.514355449 1.16D-02 -3.80D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011306
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.514372854 1.57D-03 -1.74D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011270
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.514373146 4.10D-04 -2.93D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011252
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.514373161 5.66D-05 -1.45D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011257
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.514373161 6.89D-06 -4.00D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011257
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.514373161 6.30D-07 -5.73D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.514373161378 6.30D-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 -15.81439435 -1.15308536 -0.53366470 0.38436514 0.61766750
1.12988455 1.47714038 1.78335062 2.64544853 3.84390236
4.03421464 4.71054986 5.15944741 5.82777298 8.03546810
11.53728741
2 B3u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
4.15079817 4.78827749 5.46542502
3 B2u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
4.15079817 4.78827749 5.46542502
4 B1g 1.12988455 4.03421464 4.71054986
5 B1u -15.81394250 -0.94026755 0.12593367 0.48334602 0.76785439
1.32054171 1.88073667 1.95210627 3.48507453 4.31094739
4.81912762 4.88532904 5.57887989 7.33176743 8.71438995
11.77396531
6 B2g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
4.56021701 5.23438246 5.68541111
7 B3g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
4.56021701 5.23438246 5.68541111
8 Au 1.32054171 4.31094739 4.81912762
E(LUMO) : -0.05291295 au (symmetry 6)
- E(HOMO) : -0.44264228 au (symmetry 3)
------------------------------------------
gap : 0.38972934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.137 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.514373161378
@ Nuclear repulsion: 14.848484848485
@ Electronic energy: -123.362858009863
@ Final gradient norm: 0.000000630069
Date and time (Linux) : Wed Oct 9 09:34:32 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0042 0.0031 -0.0226 -0.0108 0.0000 0.0191
2 N :s -0.0100 0.6661 0.1745 0.2392 -0.0378 0.0000 0.1958
3 N :s 0.0025 0.0081 -0.0002 0.5753 -0.0962 -0.0000 0.1711
4 N :s 0.0005 -0.0553 0.0773 -2.3265 0.1520 -0.0000 -0.5804
5 N :pz -0.0026 -0.0848 0.6437 0.0610 -0.0032 -0.0000 -0.1517
6 N :pz 0.0017 -0.0122 0.0009 0.0809 1.2146 0.0000 -0.5558
7 N :pz 0.0006 0.0110 -0.0073 -0.1424 -1.0034 0.0000 0.4760
8 N :dxx 0.0008 -0.0002 0.0016 0.0641 -0.0065 0.0083 0.0228
9 N :dyy 0.0008 -0.0002 0.0016 0.0641 -0.0065 -0.0083 0.0228
10 N :dzz 0.0008 0.0031 -0.0047 0.0644 -0.0150 0.0000 0.0005
11 N :dxx 0.0014 -0.0010 0.0002 0.4142 -0.0467 -0.3443 0.3259
12 N :dyy 0.0014 -0.0010 0.0002 0.4142 -0.0467 0.3443 0.3259
13 N :dzz 0.0015 0.0098 -0.0199 0.4280 -0.1354 -0.0000 -0.2614
14 N :fxxz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 0.0064 0.0436
15 N :fyyz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 -0.0064 0.0436
16 N :fzzz -0.0000 -0.0002 0.0008 -0.0039 -0.0831 -0.0000 0.0294
Orbital 8 9 10 11 12 13
1 N :s -0.5534 0.0498 0.2701 -0.0000 -0.0000 -0.1216
2 N :s -2.7419 0.1208 0.8740 -0.0000 -0.0000 -0.3530
3 N :s 0.9493 0.0014 -0.3536 0.0000 0.0000 0.2544
4 N :s -1.0274 -0.0551 -0.1337 0.0000 0.0000 -0.1285
5 N :pz -0.0304 3.1496 -0.3969 0.0000 0.0000 0.5965
6 N :pz 0.1310 -4.7479 1.4117 -0.0000 -0.0000 -2.6573
7 N :pz 0.0402 -0.2523 -0.1193 0.0000 0.0000 0.2660
8 N :dxx 0.1331 -0.0074 -0.1204 -0.0302 -0.4100 -0.1914
9 N :dyy 0.1331 -0.0074 -0.1204 0.0302 0.4100 -0.1914
10 N :dzz 0.1397 0.0000 0.0465 -0.0000 0.0000 0.4688
11 N :dxx 0.8382 0.0794 -0.0803 -0.0058 0.1966 0.2510
12 N :dyy 0.8382 0.0794 -0.0803 0.0058 -0.1966 0.2510
13 N :dzz 0.7383 -0.0941 -0.1619 -0.0000 0.0000 -0.1837
14 N :fxxz -0.0198 0.3095 0.0817 -0.3474 0.0330 0.3009
15 N :fyyz -0.0198 0.3095 0.0817 0.3474 -0.0330 0.3009
16 N :fzzz -0.0027 0.3207 -0.3307 0.0000 0.0000 0.3550
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
2 N :px -0.0323 -1.0966 -0.0989 4.7686 0.5343 0.0000 -0.3334
3 N :px 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
4 N :dxz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
5 N :dxz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
6 N :fxxx 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
7 N :fxyy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
8 N :fxzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
Orbital 8
1 N :px -0.8602
2 N :px 4.8772
3 N :px -0.2490
4 N :dxz 0.0312
5 N :dxz 0.0150
6 N :fxxx -0.6840
7 N :fxyy -0.6840
8 N :fxzz -0.7227
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
2 N :py -0.0323 -1.0966 -0.0989 4.7686 0.5343 -0.0000 -0.3334
3 N :py 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
4 N :dyz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
5 N :dyz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
6 N :fxxy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
7 N :fyyy 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
8 N :fyzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
Orbital 8
1 N :py -0.8602
2 N :py 4.8772
3 N :py -0.2490
4 N :dyz 0.0312
5 N :dyz 0.0150
6 N :fxxy -0.6840
7 N :fyyy -0.6840
8 N :fyzz -0.7227
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0166 0.0605 0.8201
2 N :dxy 0.6885 0.0117 -0.3931
3 N :fxyz -0.0128 0.6948 -0.0661
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0004 0.0107 0.0356 -0.1550 -0.0000 0.4026
2 N :s -0.0106 0.7273 -0.2595 -0.0479 -0.7259 -0.0000 2.0983
3 N :s 0.0028 0.0161 -0.0422 -0.4825 -0.6290 -0.0000 -1.1237
4 N :s -0.0007 -0.0310 -0.2383 1.9310 5.4619 0.0000 3.8591
5 N :pz -0.0033 0.1490 0.7317 -0.3455 0.1164 -0.0000 0.1628
6 N :pz 0.0035 -0.0086 -0.1165 -0.4112 0.7027 0.0000 -0.1198
7 N :pz 0.0016 -0.0125 0.4443 0.6847 -2.5398 -0.0000 -1.2548
8 N :dxx 0.0008 0.0021 -0.0086 -0.0569 -0.0458 0.0044 -0.1407
9 N :dyy 0.0008 0.0021 -0.0086 -0.0569 -0.0458 -0.0044 -0.1407
10 N :dzz 0.0009 0.0001 0.0009 -0.0468 -0.0690 0.0000 -0.1346
11 N :dxx 0.0017 0.0046 -0.0252 -0.3280 -0.5281 -0.3703 -1.1090
12 N :dyy 0.0017 0.0046 -0.0252 -0.3280 -0.5281 0.3703 -1.1090
13 N :dzz 0.0012 0.0013 -0.0201 -0.4383 -0.4619 -0.0000 -0.7112
14 N :fxxz -0.0002 0.0004 0.0082 0.0220 -0.0402 -0.0052 0.0089
15 N :fyyz -0.0002 0.0004 0.0082 0.0220 -0.0402 0.0052 0.0089
16 N :fzzz -0.0001 0.0006 0.0074 0.0321 -0.0422 -0.0000 0.0199
Orbital 8 9 10 11 12
1 N :s -0.3621 -0.0141 0.0000 -0.0000 -0.0645
2 N :s -1.5263 -0.2222 0.0000 -0.0000 -0.2849
3 N :s 0.1388 0.0996 0.0000 0.0000 0.2879
4 N :s 2.7972 -0.4414 -0.0000 0.0000 -1.5592
5 N :pz -0.9705 2.7818 0.0000 0.0000 0.3315
6 N :pz 1.0577 -4.2171 -0.0000 -0.0000 -0.2590
7 N :pz -1.5402 -0.5728 0.0000 -0.0000 0.6646
8 N :dxx 0.0450 -0.0085 -0.0771 -0.4104 -0.1819
9 N :dyy 0.0450 -0.0085 0.0771 0.4104 -0.1819
10 N :dzz 0.0199 0.0211 -0.0000 -0.0000 0.4870
11 N :dxx -0.1775 0.0957 0.0203 0.2279 0.3606
12 N :dyy -0.1775 0.0957 -0.0203 -0.2279 0.3606
13 N :dzz 0.8126 0.5477 0.0000 0.0000 -0.1205
14 N :fxxz -0.0696 0.1218 0.3512 -0.0752 0.0999
15 N :fyyz -0.0696 0.1218 -0.3512 0.0752 0.0999
16 N :fzzz -0.0742 0.2978 0.0000 0.0000 -0.0822
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
2 N :px -0.0820 -1.1151 0.3528 4.9172 0.0000 -0.0712 1.0096
3 N :px 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
4 N :dxz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
5 N :dxz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
6 N :fxxx 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
7 N :fxyy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
8 N :fxzz 0.0044 0.0781 -0.0033 -0.3611 -0.0000 0.3997 -0.4584
Orbital 8
1 N :px -1.2797
2 N :px 5.5602
3 N :px -0.2822
4 N :dxz 0.1359
5 N :dxz -0.2117
6 N :fxxx -0.7704
7 N :fxyy -0.7704
8 N :fxzz -0.5735
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
2 N :py -0.0820 -1.1151 0.3528 4.9172 -0.0000 -0.0712 1.0096
3 N :py 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
4 N :dyz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
5 N :dyz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
6 N :fxxy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
7 N :fyyy 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
8 N :fyzz 0.0044 0.0781 -0.0033 -0.3611 0.0000 0.3997 -0.4584
Orbital 8
1 N :py -1.2797
2 N :py 5.5602
3 N :py -0.2822
4 N :dyz 0.1359
5 N :dyz -0.2117
6 N :fxxy -0.7704
7 N :fyyy -0.7704
8 N :fyzz -0.5735
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0088 -0.1543 0.8208
2 N :dxy 0.7406 0.0407 -0.4559
3 N :fxyz 0.0104 0.7023 0.1503
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 09:34:32 2019
Host name : nazare077.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 -15.8144
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8139
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 : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2053352827305588
Iter. 1: Coupled cluster CC2 energy : -109.2003625365796040
Iter. 2: Coupled cluster CC2 energy : -109.2544926679960184
Iter. 3: Coupled cluster CC2 energy : -109.2751098582944422
Iter. 4: Coupled cluster CC2 energy : -109.2761128685373393
Iter. 5: Coupled cluster CC2 energy : -109.2764289752166320
Iter. 6: Coupled cluster CC2 energy : -109.2763731425349931
Iter. 7: Coupled cluster CC2 energy : -109.2763853659199640
Iter. 8: Coupled cluster CC2 energy : -109.2763929829422551
Iter. 9: Coupled cluster CC2 energy : -109.2763904205914258
Iter. 10: Coupled cluster CC2 energy : -109.2763911883157135
Iter. 11: Coupled cluster CC2 energy : -109.2763909159184266
Iter. 12: Coupled cluster CC2 energy : -109.2763909279905903
Iter. 13: Coupled cluster CC2 energy : -109.2763909265467959
CC2 energy converged to within 0.10D-07 is -109.276390926547
Final 2-norm of the CC vector function: 7.78536495D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total MP2 energy: -109.2053352827
Total CC2 energy: -109.2763909265
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683707546 15.4661549767
2 0.6245221935 16.9941133554
3 0.6509170880 17.7123549699
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.708020171961863
@@ 1 2 -108.651868733031876
@@ 1 3 -108.625473838566393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2696 %
Double Excitation Contribution : 21.7304 %
||T1||/||T2|| : 1.8979
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 | 41 | | -0.863924 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.115985 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.129535 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.141124 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.215907 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.141124 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.215907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.176940
Printed all double excitations greater than 0.093232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4050 %
Double Excitation Contribution : 19.5950 %
||T1||/||T2|| : 2.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.805104 |
| 2 2 | 1 1 | 27 | | 0.226590 |
| 3 3 | 1 1 | 34 | | 0.226590 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.151262 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.259044 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.101285 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.151263 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.101284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.179338
Printed all double excitations greater than 0.088532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2455 %
Double Excitation Contribution : 38.7545 %
||T1||/||T2|| : 1.2571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.588671 |
| 2 2 | 1 1 | 27 | | 0.316315 |
| 3 3 | 1 1 | 34 | | 0.316314 |
| 5 5 | 2 1 | 42 | | -0.164986 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.252261 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.431340 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.252258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.156519
Printed all double excitations greater than 0.124506
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5209871998 14.1767828620
2 0.6156438164 16.7525204247
3 0.6782183038 18.4552588441
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.755403726755176
@@ 1 2 -108.660747110142154
@@ 1 3 -108.598172622704354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9580 %
Double Excitation Contribution (+/-): 1.9906 % / 4.0514 %
||T1||/||T2|| : 3.9434
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 | 41 | | 0.937197 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.049195 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.072962 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.075459 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.095915 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.049195 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.072962 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.075459 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.095915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3150 %
Double Excitation Contribution (+/-): 1.5965 % / 2.0885 %
||T1||/||T2|| : 5.1125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.931433 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.038813 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041987 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041987 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.050483 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.049662 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.050483 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.049662 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.044962 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.049134 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.055664 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.055664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.196280
Printed all double excitations greater than 0.038393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3801 %
Double Excitation Contribution (+/-): 20.9757 % / 1.6442 %
||T1||/||T2|| : 1.8496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.234802 |
| 2 2 | 1 1 | 27 | | -0.580576 |
| 3 3 | 1 1 | 34 | | -0.580576 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.442522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.175932
Printed all double excitations greater than 0.095121
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4527183007 12.3190916179
2 0.6690400078 18.2055047034
3 0.7294682168 19.8498399156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.823672625895171
@@ 2 2 -108.607350918773562
@@ 2 3 -108.546922709772033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5790 %
Double Excitation Contribution : 27.4210 %
||T1||/||T2|| : 1.6269
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 | 31 | | -0.822608 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.289091 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.240822 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.193752 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.146549 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.146844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.170387
Printed all double excitations greater than 0.104730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0899 %
Double Excitation Contribution : 6.9101 %
||T1||/||T2|| : 3.6704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061994 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.115242 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.053603 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.079493 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.124434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.192966
Printed all double excitations greater than 0.052574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0781 %
Double Excitation Contribution : 18.9219 %
||T1||/||T2|| : 2.0700
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 | 8 | | 0.822727 |
| 6 5 | 1 1 | 31 | | -0.338056 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.229816 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.202988 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.099500 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.123380 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | -0.106617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.180087
Printed all double excitations greater than 0.086999
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
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 0.4054795425 11.0336596194
2 0.6483916572 17.6436345031
3 0.7076195100 19.2553063619
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.870911384076223
@@ 2 2 -108.627999269329365
@@ 2 3 -108.568771416515631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4731 %
Double Excitation Contribution (+/-): 1.6374 % / 4.8895 %
||T1||/||T2|| : 3.7844
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 | 31 | | -0.953111 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.056071 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.091864 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.088955 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.111533 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.054733 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.070120 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.053309 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.079035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193363
Printed all double excitations greater than 0.051095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.7114 % / 1.5111 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.974304 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.049849 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.054412 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.035245 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.037382 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.049917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5218 %
Double Excitation Contribution (+/-): 2.6683 % / 7.8099 %
||T1||/||T2|| : 2.9229
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 | 8 | | -0.877775 |
| 6 5 | 1 1 | 31 | | 0.265535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.193025 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.136845 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.138086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.189232
Printed all double excitations greater than 0.064740
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4527192055 12.3191162394
2 0.6690396294 18.2054944078
3 0.7294667903 19.8498010982
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.823671721071236
@@ 3 2 -108.607351297127266
@@ 3 3 -108.546924136284659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5788 %
Double Excitation Contribution : 27.4212 %
||T1||/||T2|| : 1.6269
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 | 31 | | 0.822605 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.240817 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.289103 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.146841 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.146549 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.193752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.170386
Printed all double excitations greater than 0.104731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0897 %
Double Excitation Contribution : 6.9103 %
||T1||/||T2|| : 3.6703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.962822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061995 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.053602 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.115243 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.124435 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.079501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.192966
Printed all double excitations greater than 0.052575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0781 %
Double Excitation Contribution : 18.9219 %
||T1||/||T2|| : 2.0700
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 | 8 | | -0.822720 |
| 7 5 | 1 1 | 31 | | 0.338069 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.202982 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.229808 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.106607 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.123367 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.099501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.180087
Printed all double excitations greater than 0.086999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4054842871 11.0337887284
2 0.6483902797 17.6435970201
3 0.7076209132 19.2553445441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.870906639409199
@@ 3 2 -108.628000646804139
@@ 3 3 -108.568770013348171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4737 %
Double Excitation Contribution (+/-): 1.6372 % / 4.8891 %
||T1||/||T2|| : 3.7845
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 | 31 | | 0.953114 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.056069 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111526 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.091860 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.079031 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.070125 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.054728 |
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.053307 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.088945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193364
Printed all double excitations greater than 0.051093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7773 %
Double Excitation Contribution (+/-): 0.7115 % / 1.5113 %
||T1||/||T2|| : 6.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.974305 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.054419 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.049924 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.035250 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.037388 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.049855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5222 %
Double Excitation Contribution (+/-): 2.6684 % / 7.8094 %
||T1||/||T2|| : 2.9230
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 | 8 | | -0.877778 |
| 7 5 | 1 1 | 31 | | 0.265547 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.138077 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.193024 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.136850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.189232
Printed all double excitations greater than 0.064739
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6724856469 18.2992653125
2 0.6811930594 18.5362060609
3 0.7788895348 21.1946623895
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.603905279684113
@@ 4 2 -108.595197867133109
@@ 4 3 -108.497501391711722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7984 %
Double Excitation Contribution : 64.2016 %
||T1||/||T2|| : 0.7467
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 | 14 | | 0.413917 |
| 3 2 | 1 1 | 7 | | 0.413927 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.412914 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.357785 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.412905 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.357775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.119664
Printed all double excitations greater than 0.160252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5648 %
Double Excitation Contribution : 64.4352 %
||T1||/||T2|| : 0.7429
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 | 14 | | -0.412507 |
| 3 2 | 1 1 | 7 | | 0.412494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.387749 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.387750 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.387764 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.387763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.119272
Printed all double excitations greater than 0.160543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0153 %
Double Excitation Contribution : 99.9847 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.008744 |
| 3 2 | 5 1 | 11 | | 0.008744 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499970 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499941 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499964 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002473
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.6800966198 18.5063704203
2 0.6812825559 18.5386413834
3 0.7793201314 21.2063795171
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.596294306782710
@@ 4 2 -108.595108370675561
@@ 4 3 -108.497070795183646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1289 %
Double Excitation Contribution (+/-): 0.9655 % / 30.9056 %
||T1||/||T2|| : 1.4621
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 | 14 | | 0.571069 |
| 3 2 | 1 1 | 7 | | -0.571018 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.306665 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.223802 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.306689 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.223822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.165080
Printed all double excitations greater than 0.112909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3076 %
Double Excitation Contribution (+/-): 0.9978 % / 27.6946 %
||T1||/||T2|| : 1.5765
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 | 14 | | 0.584790 |
| 3 2 | 1 1 | 7 | | 0.584900 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274108 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.230903 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.274048 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.230859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.168888
Printed all double excitations greater than 0.107131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0169 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9830 %
||T1||/||T2|| : 0.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.008070 |
| 3 2 | 5 1 | 11 | | 0.008070 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459242 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537638 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459221 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.537577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002601
Printed all double excitations greater than 0.199983
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3032702975 8.2524045847
2 0.3459974258 9.4150688886
3 0.4473238604 12.1723014321
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.973120629049816
@@ 5 2 -108.930393500764097
@@ 5 3 -108.829067066128459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5147 %
Double Excitation Contribution : 3.4853 %
||T1||/||T2|| : 5.2623
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 | 29 | | -0.691435 |
| 7 3 | 1 1 | 37 | | 0.691435 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.037673 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.049939 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.037673 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.049939 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051241 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1634 %
Double Excitation Contribution : 4.8366 %
||T1||/||T2|| : 4.4357
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 | 15 | | 0.694535 |
| 6 2 | 1 1 | 29 | | -0.474240 |
| 7 3 | 1 1 | 37 | | -0.474240 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.074932 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.075307 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.075307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7050 %
Double Excitation Contribution : 7.2950 %
||T1||/||T2|| : 3.5648
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 | | 0.217071 |
| 5 1 | 1 2 | 15 | | 0.889616 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.120596 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.114965 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.114965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.192567
Printed all double excitations greater than 0.054019
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732304121 4.7138393015
2 0.2251522684 6.1267048825
3 0.3235413743 8.8040086427
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.103160514409680
@@ 5 2 -109.051238658097262
@@ 5 3 -108.952849552291539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2127 %
Double Excitation Contribution (+/-): 0.2782 % / 0.5091 %
||T1||/||T2|| : 11.2257
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 | 29 | | 0.688193 |
| 7 3 | 1 1 | 37 | | 0.688193 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019963 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018097 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019963 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1747 %
Double Excitation Contribution (+/-): 0.2112 % / 0.6141 %
||T1||/||T2|| : 10.9622
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 | 29 | | 0.698119 |
| 7 3 | 1 1 | 37 | | -0.698119 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.020673 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020895 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.020673 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.020895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4776 %
Double Excitation Contribution (+/-): 0.4982 % / 1.0242 %
||T1||/||T2|| : 8.0426
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 | 15 | | 0.963972 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043520 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043520 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036057 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024677
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592159050 7.0536235834
2 0.4086264547 11.1192914577
3 0.6313213227 17.1791270732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017175021579732
@@ 6 2 -108.867764471827158
@@ 6 3 -108.645069603800351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2979 %
Double Excitation Contribution : 6.7021 %
||T1||/||T2|| : 3.7310
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 | 9 | | 0.952342 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129958 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.053003 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.108399 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8075 %
Double Excitation Contribution : 3.1925 %
||T1||/||T2|| : 5.5067
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 | 17 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.036968 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.041483 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.039081 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.044843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4005 %
Double Excitation Contribution : 21.5995 %
||T1||/||T2|| : 1.9052
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 | | -0.816412 |
| 6 1 | 1 2 | 9 | | 0.260024 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.306877 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.218796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.177088
Printed all double excitations greater than 0.092951
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2242287250 6.1015739879
2 0.3653078775 9.9405330092
3 0.6210272968 16.8990123788
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.052162201510555
@@ 6 2 -108.911083049061645
@@ 6 3 -108.655363629720611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1463 %
Double Excitation Contribution (+/-): 0.5739 % / 1.2797 %
||T1||/||T2|| : 7.2765
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 | 9 | | 0.972741 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040994 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052483 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.032250 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0752 %
Double Excitation Contribution (+/-): 0.2232 % / 0.7016 %
||T1||/||T2|| : 10.3503
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 | 17 | | 0.976847 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 |
| 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.004788 |
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004791 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008566 |
| 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004090 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004677 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004491 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008566 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007315 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | -0.007502 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.005288 |
| 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | 0.003911 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.011073 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | 0.016256 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.006697 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.009030 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005512 |
| 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004317 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009857 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.018026 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005227 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005606 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004061 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004529 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.011809 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.011509 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | 0.016924 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.019220 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.007135 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.007918 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009901 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.010086 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004772 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.005124 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.006140 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007425 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.013017 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005335 |
| 7 1 3 2 | 1 6 1 1 | 37 20 | (-) 1120 | -0.004109 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004763 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006480 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.004223 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.011265 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | 0.017571 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.007277 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008156 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.006227 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006441 |
| 1 1 5 2 | 12 11 1 1 | 56 25 | (+) 1424 | -0.003994 |
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | -0.005487 |
| 6 4 2 3 | 7 3 1 1 | 35 30 | (-) 1688 | -0.003943 |
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004337 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.015025 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004659 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | -0.015637 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006015 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.007328 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004810 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008322 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | 0.006376 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006516 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008748 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005331 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004973 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005346 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005247 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005091 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003891 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004793 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006829 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004574 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005305 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004451 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005403 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006406 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008049 |
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | -0.004148 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010649 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007657 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.005189 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004587 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004884 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005392 |
| 6 2 1 2 | 1 3 1 1 | 1 29 | (-) 3287 | 0.004174 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006656 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004421 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006656 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004667 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005662 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005276 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005667 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006840 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005091 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004188 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005026 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009116 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004958 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005448 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008155 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.005938 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.003967 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004171 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.008353 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.003847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1414 %
Double Excitation Contribution (+/-): 0.9452 % / 3.9135 %
||T1||/||T2|| : 4.4252
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 | | -0.928950 |
| 6 1 | 1 2 | 9 | | 0.222002 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.069904 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.119064 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.067947 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044085
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2592159050 7.0536235834
2 0.4086264547 11.1192914577
3 0.6313213227 17.1791270732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017175021579732
@@ 7 2 -108.867764471827144
@@ 7 3 -108.645069603800351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2979 %
Double Excitation Contribution : 6.7021 %
||T1||/||T2|| : 3.7310
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 | 9 | | 0.952342 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.108399 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056175 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129958 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.053003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193182
Printed all double excitations greater than 0.051777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8075 %
Double Excitation Contribution : 3.1925 %
||T1||/||T2|| : 5.5067
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 | 20 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.036968 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.039081 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.044843 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.041483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4005 %
Double Excitation Contribution : 21.5995 %
||T1||/||T2|| : 1.9052
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 | | -0.816412 |
| 7 1 | 1 2 | 9 | | 0.260024 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.218796 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.306877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.177088
Printed all double excitations greater than 0.092951
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2242287250 6.1015739879
2 0.3653078775 9.9405330092
3 0.6210272968 16.8990123788
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.052162201510555
@@ 7 2 -108.911083049061645
@@ 7 3 -108.655363629720611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1463 %
Double Excitation Contribution (+/-): 0.5739 % / 1.2797 %
||T1||/||T2|| : 7.2765
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 | 9 | | 0.972741 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041220 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052483 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.032250 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198138
Printed all double excitations greater than 0.027230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0752 %
Double Excitation Contribution (+/-): 0.2232 % / 0.7016 %
||T1||/||T2|| : 10.3503
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 | 20 | | 0.976847 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008566 |
| 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004788 |
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004791 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008566 |
| 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | -0.004090 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004677 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004491 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007315 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | -0.007502 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.005288 |
| 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | 0.003911 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.011073 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | 0.016256 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.006697 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.009030 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005512 |
| 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004317 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.019220 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.007918 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.010086 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.008353 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.013017 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005335 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006480 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.004223 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.011265 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | 0.017571 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.007277 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009857 |
| 5 1 1 3 | 2 9 1 1 | 2 26 | (-) 1427 | -0.004109 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004763 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008156 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005606 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.018026 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005227 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004061 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006441 |
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | -0.005487 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.005124 |
| 7 1 3 3 | 2 13 1 1 | 38 30 | (-) 1691 | -0.003943 |
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004337 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004529 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.011509 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.006140 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007425 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005662 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005091 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005276 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.015025 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004659 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010649 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004973 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006656 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005346 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005247 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005091 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003891 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005331 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.005189 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | -0.015637 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006015 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.007328 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004793 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004587 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004810 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008322 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004884 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005667 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006516 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005392 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008748 |
| 7 2 1 2 | 3 7 1 1 | 3 33 | (-) 4369 | 0.004174 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | 0.006376 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006829 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004574 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005305 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004451 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005403 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006840 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007657 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008049 |
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | -0.004148 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006656 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004421 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006406 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004667 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.007135 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009901 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.005938 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004188 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009116 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.006227 |
| 7 1 2 2 | 7 10 1 1 | 13 24 | (+) 5834 | 0.003994 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008155 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005026 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004958 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004772 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005448 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.011809 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.003967 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | -0.016924 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.003847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1414 %
Double Excitation Contribution (+/-): 0.9452 % / 3.9135 %
||T1||/||T2|| : 4.4252
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 | | -0.928950 |
| 7 1 | 1 2 | 9 | | 0.222002 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.067947 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.119064 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.069904 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195081
Printed all double excitations greater than 0.044085
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2704688938 7.3598329869
2 0.3032704917 8.2524098689
3 0.8736555570 23.7733770296
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.005922032714579
@@ 8 2 -108.973120434858814
@@ 8 3 -108.402735369515213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution : 2.8594 %
||T1||/||T2|| : 5.8285
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 | 15 | | -0.692749 |
| 7 2 | 1 1 | 7 | | 0.692753 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044749 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041036 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041032 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.044753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5148 %
Double Excitation Contribution : 3.4852 %
||T1||/||T2|| : 5.2624
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 | 15 | | 0.691436 |
| 7 2 | 1 1 | 7 | | 0.691434 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040315 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.047290 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.047286 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.040321 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051237 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2801 %
Double Excitation Contribution : 11.7199 %
||T1||/||T2|| : 2.7445
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 | 16 | | 0.659612 |
| 7 2 | 2 1 | 8 | | 0.659701 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.115738 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.134334 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.134351 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.115715 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.069311 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.069317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.187915
Printed all double excitations greater than 0.068469
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2251504590 6.1266556462
2 0.2664268229 7.2498426415
3 0.8712681962 23.7084136358
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.051240467499923
@@ 8 2 -109.009964103656202
@@ 8 3 -108.405122730380867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1746 %
Double Excitation Contribution (+/-): 0.2112 % / 0.6142 %
||T1||/||T2|| : 10.9617
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 | 15 | | 0.698116 |
| 7 2 | 1 1 | 7 | | 0.698122 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.019109 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022462 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022461 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.019110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9179 %
Double Excitation Contribution (+/-): 0.2506 % / 0.8315 %
||T1||/||T2|| : 9.5609
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 | 15 | | -0.698918 |
| 7 2 | 1 1 | 7 | | 0.698928 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.026015 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.026011 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.025339 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7611 %
Double Excitation Contribution (+/-): 0.6974 % / 2.5416 %
||T1||/||T2|| : 5.4657
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 | 16 | | 0.688529 |
| 7 2 | 2 1 | 8 | | 0.688531 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.052515 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.062009 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.062011 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.052513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196734
Printed all double excitations greater than 0.035994
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2763909265467959
Iter. 1: Coupled cluster CCSD energy : -108.7838040662783783
Iter. 2: Coupled cluster CCSD energy : -109.0129448786827169
Iter. 3: Coupled cluster CCSD energy : -109.0187488563810803
Iter. 4: Coupled cluster CCSD energy : -109.0304388718692223
Iter. 5: Coupled cluster CCSD energy : -109.0377958676552055
Iter. 6: Coupled cluster CCSD energy : -109.0409106251895253
Iter. 7: Coupled cluster CCSD energy : -109.0417081683444991
Iter. 8: Coupled cluster CCSD energy : -109.0420607122397598
Iter. 9: Coupled cluster CCSD energy : -109.0421262064489127
Iter. 10: Coupled cluster CCSD energy : -109.0420761136269618
Iter. 11: Coupled cluster CCSD energy : -109.0420991538659052
Iter. 12: Coupled cluster CCSD energy : -109.0420955652663650
Iter. 13: Coupled cluster CCSD energy : -109.0420945768591707
Iter. 14: Coupled cluster CCSD energy : -109.0420940417603788
Iter. 15: Coupled cluster CCSD energy : -109.0420938168786194
Iter. 16: Coupled cluster CCSD energy : -109.0420936598105044
Iter. 17: Coupled cluster CCSD energy : -109.0420935098574375
Iter. 18: Coupled cluster CCSD energy : -109.0420936033194153
Iter. 19: Coupled cluster CCSD energy : -109.0420935307887333
Iter. 20: Coupled cluster CCSD energy : -109.0420935161360774
Iter. 21: Coupled cluster CCSD energy : -109.0420935118478525
CCSD energy converged to within 0.10D-07 is -109.042093511848
Final 2-norm of the CC vector function: 1.46609077D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.2763909265
Total CCSD energy: -109.0420935118
+--------------------------------------------+
! 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: 6915
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
2 6.31333796D-01 6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE.
3 6.31333796D-01-6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.53180867
2 0.63133380
3 0.63133380
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 6.274781D-04
3 -6.274781D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2106320263 5.7315889957
2 0.2767457489 7.5306349009
3 0.3402728381 9.2592949347
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.831461485504818
@@ 1 2 -108.765347762979076
@@ 1 3 -108.701820673712447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9242 %
Double Excitation Contribution : 99.0758 %
||T1||/||T2|| : 0.0966
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 | 27 | | -0.061612 |
| 2 2 | 2 1 | 28 | | 0.020296 |
| 3 3 | 1 1 | 34 | | -0.061613 |
| 3 3 | 2 1 | 35 | | 0.020296 |
| 5 5 | 1 1 | 41 | | 0.020617 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402447 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211775 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402446 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.720924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.019227
Printed all double excitations greater than 0.199074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011156 |
| 3 3 | 5 1 | 38 | | 0.011157 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.284043 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.568088 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.284046 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.284044 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.568088 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.284045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003156
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4048 %
Double Excitation Contribution : 95.5952 %
||T1||/||T2|| : 0.2147
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 | 27 | | -0.140044 |
| 2 2 | 2 1 | 28 | | 0.044298 |
| 3 3 | 1 1 | 34 | | 0.140043 |
| 3 3 | 2 1 | 35 | | -0.044299 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.229720 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.229719 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.610176 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.610174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.041975
Printed all double excitations greater than 0.195546
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.3731525404 10.1539971460
2 0.4045161200 11.0074435592
3 0.5205242672 14.1641858266
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.668940971439184
@@ 1 2 -108.637577391893331
@@ 1 3 -108.521569244605089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9551 %
Double Excitation Contribution (+/-): 0.2703 % / 94.7746 %
||T1||/||T2|| : 0.2283
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 | 41 | | -0.213551 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.668883 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.668883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.044520
Printed all double excitations greater than 0.194982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5129 %
Double Excitation Contribution (+/-): 67.8153 % / 27.6718 %
||T1||/||T2|| : 0.2174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.044866 |
| 5 5 | 1 1 | 41 | | 0.194663 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.277960 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356548 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.277960 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356548 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.713855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.042487
Printed all double excitations greater than 0.195435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6363 %
Double Excitation Contribution (+/-): 0.9656 % / 4.3982 %
||T1||/||T2|| : 4.2004
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 | 41 | | 0.938520 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.075328 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.069994 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.075328 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.069994 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.077542 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.072625 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.072625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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
3 4.33219308D-01 1.12002894D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32159685
2 0.41107036
3 0.43321931
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00112003
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3215972722 8.7511069348
2 0.3583400183 9.7509279153
3 0.4110954182 11.1864753705
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.720496239645996
@@ 2 2 -108.683753493566016
@@ 2 3 -108.630998093686884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2071 %
Double Excitation Contribution : 87.7929 %
||T1||/||T2|| : 0.3729
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 | 8 | | -0.093762 |
| 6 5 | 1 1 | 31 | | -0.330298 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.703137 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.196154 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.533312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.069877
Printed all double excitations greater than 0.187396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0259 %
Double Excitation Contribution : 99.9741 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.006309 |
| 1 2 | 8 1 | 22 | | 0.006732 |
| 2 1 | 5 2 | 12 | | 0.009386 |
| 4 3 | 1 1 | 28 | | 0.006312 |
| 4 3 | 2 1 | 29 | | 0.006732 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.470213 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.470230 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470230 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.470230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.003220
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1925 %
Double Excitation Contribution : 95.8075 %
||T1||/||T2|| : 0.2092
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 | 8 | | -0.044886 |
| 6 5 | 1 1 | 31 | | -0.192879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364394 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810990 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.285887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.040951
Printed all double excitations greater than 0.195763
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.2774045060 7.5485605955
2 0.3370600065 9.1718693375
3 0.3793695332 10.3231701268
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.764689005806815
@@ 2 2 -108.705033505391896
@@ 2 3 -108.662723978600397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6425 %
Double Excitation Contribution (+/-): 3.8921 % / 94.4654 %
||T1||/||T2|| : 0.1292
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 | 8 | | 0.116947 |
| 2 1 | 2 2 | 9 | | -0.035511 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.628078 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.655376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.025632
Printed all double excitations greater than 0.198351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8053 %
Double Excitation Contribution (+/-): 22.0003 % / 40.1944 %
||T1||/||T2|| : 0.7797
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 | 31 | | -0.604422 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226129 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.459991 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.478806 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.292956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.122972
Printed all double excitations greater than 0.157727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0115 %
Double Excitation Contribution (+/-): 7.7204 % / 57.2682 %
||T1||/||T2|| : 0.7340
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 | 31 | | -0.580346 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.248976 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.217646 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220730 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.357425 |
| 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.161397 |
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.343378 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.426915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.118341
Printed all double excitations greater than 0.161231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.3215973457 8.7511089346
2 0.3583400086 9.7509276506
3 0.4110953879 11.1864745459
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.720496166151435
@@ 3 2 -108.683753503294298
@@ 3 3 -108.630998123992526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2071 %
Double Excitation Contribution : 87.7929 %
||T1||/||T2|| : 0.3729
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 | 8 | | 0.093762 |
| 7 5 | 1 1 | 31 | | 0.330298 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.196154 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703137 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.069877
Printed all double excitations greater than 0.187396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0259 %
Double Excitation Contribution : 99.9741 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.006308 |
| 1 3 | 8 1 | 25 | | -0.006732 |
| 3 1 | 5 2 | 12 | | 0.009386 |
| 4 2 | 1 1 | 15 | | 0.006313 |
| 4 2 | 2 1 | 16 | | 0.006732 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.470234 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.470205 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470234 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.470232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.003220
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1926 %
Double Excitation Contribution : 95.8074 %
||T1||/||T2|| : 0.2092
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 | 8 | | 0.044886 |
| 7 5 | 1 1 | 31 | | 0.192879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.364394 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.285888 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.040951
Printed all double excitations greater than 0.195763
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.2774045037 7.5485605327
2 0.3370600075 9.1718693653
3 0.3447422383 9.3809134993
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.764689008111915
@@ 3 2 -108.705033504368600
@@ 3 3 -108.697351273567250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6425 %
Double Excitation Contribution (+/-): 3.8921 % / 94.4654 %
||T1||/||T2|| : 0.1292
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 | 8 | | 0.116947 |
| 3 1 | 2 2 | 9 | | -0.035511 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.628078 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.655375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.025632
Printed all double excitations greater than 0.198351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.8053 %
Double Excitation Contribution (+/-): 22.0003 % / 40.1944 %
||T1||/||T2|| : 0.7797
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 | 31 | | 0.604422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.478797 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226138 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.459991 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.292965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.122972
Printed all double excitations greater than 0.157727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2064 %
Double Excitation Contribution (+/-): 0.1413 % / 99.6522 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.026887 |
| 1 3 | 8 1 | 25 | | -0.009747 |
| 3 1 | 5 2 | 12 | | -0.018969 |
| 4 2 | 1 1 | 15 | | 0.026883 |
| 4 2 | 2 1 | 16 | | 0.009748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.483655 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.483666 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.483668 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.483657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.009087
Printed all double excitations greater than 0.199793
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 0.2767456955 7.5306334497
2 0.3402713109 9.2592533760
3 0.3541662529 9.6373539810
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.765347816312698
@@ 4 2 -108.701822200967783
@@ 4 3 -108.687927258978391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5306 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 | 5 1 | 18 | | -0.009701 |
| 3 2 | 5 1 | 11 | | 0.009701 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493864 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493864 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493864 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.002744
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4481 %
Double Excitation Contribution : 97.5519 %
||T1||/||T2|| : 0.1584
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 | 14 | | 0.104403 |
| 2 3 | 2 1 | 15 | | -0.033023 |
| 3 2 | 1 1 | 7 | | 0.104403 |
| 3 2 | 2 1 | 8 | | -0.033023 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.216274 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.467118 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442726 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.467118 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.031293
Printed all double excitations greater than 0.197537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
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 | 14 | | 0.009202 |
| 2 3 | 5 1 | 18 | | 0.005013 |
| 3 2 | 1 1 | 7 | | 0.009202 |
| 3 2 | 5 1 | 11 | | 0.005013 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477518 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.510074 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477518 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.510074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.003095
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.2110040632 5.7417126330
2 0.2725194525 7.4156315274
3 0.3680737319 10.0157957359
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.831089448671577
@@ 4 2 -108.769574059319993
@@ 4 3 -108.674019779963771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1701 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7651 %
||T1||/||T2|| : 0.0413
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 | 14 | | 0.026326 |
| 2 3 | 5 1 | 18 | | 0.009414 |
| 3 2 | 1 1 | 7 | | 0.026326 |
| 3 2 | 5 1 | 11 | | 0.009414 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.488068 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486679 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.488068 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.008249
Printed all double excitations greater than 0.199830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5682 %
Double Excitation Contribution (+/-): 0.1449 % / 99.2869 %
||T1||/||T2|| : 0.0756
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 | 14 | | -0.051665 |
| 3 2 | 1 1 | 7 | | 0.051665 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491565 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.483183 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491565 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.015075
Printed all double excitations greater than 0.199431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1699 %
Double Excitation Contribution (+/-): 10.6280 % / 84.2022 %
||T1||/||T2|| : 0.2335
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 | 14 | | 0.151222 |
| 2 3 | 2 1 | 15 | | -0.050494 |
| 3 2 | 1 1 | 7 | | -0.151222 |
| 3 2 | 2 1 | 8 | | 0.050494 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.275747 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.402648 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.215401 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.407881 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.402648 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.215401 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.407881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.045475
Printed all double excitations greater than 0.194762
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.1799422308 4.8964771792
2 0.2563524630 6.9757053630
3 0.5576785747 15.1752059631
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.862151280998688
@@ 5 2 -108.785741048880212
@@ 5 3 -108.484414937102585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3774 %
Double Excitation Contribution : 5.6226 %
||T1||/||T2|| : 4.0970
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 | 29 | | -0.682265 |
| 7 3 | 1 1 | 37 | | 0.682265 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.100883 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.100883 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064093 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7302 %
Double Excitation Contribution : 5.2698 %
||T1||/||T2|| : 4.2398
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 | 15 | | 0.728154 |
| 6 2 | 1 1 | 29 | | -0.444354 |
| 7 3 | 1 1 | 37 | | -0.444354 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.075169 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060422 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194659
Printed all double excitations greater than 0.045912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9695 %
Double Excitation Contribution : 10.0305 %
||T1||/||T2|| : 2.9949
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 | | 0.333466 |
| 5 1 | 1 2 | 15 | | 0.583563 |
| 5 1 | 2 2 | 16 | | 0.323469 |
| 6 2 | 1 1 | 29 | | 0.377718 |
| 7 3 | 1 1 | 37 | | 0.377718 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.128120 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095764 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095764 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.115617 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.115617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.189705
Printed all double excitations greater than 0.063342
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.0022393071 0.0609346457
2 0.0906113034 2.4656589912
3 0.2302221223 6.2646626239
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.039854204752942
@@ 5 2 -108.951482208425858
@@ 5 3 -108.811871389534375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4488 %
Double Excitation Contribution (+/-): 0.1520 % / 0.3992 %
||T1||/||T2|| : 13.4323
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 | 29 | | 0.689374 |
| 7 3 | 1 1 | 37 | | 0.689374 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004792 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004370 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004792 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004370 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009514 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006126 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005357 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009514 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006126 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005357 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004990 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003861 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003715 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003213 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006062 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004896 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004127 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003464 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004049 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006360 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004049 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003861 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004896 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004127 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003464 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003413 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003211 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008140 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004990 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005601 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008664 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003756 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006360 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003715 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006062 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003213 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004542 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004542 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002974 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002974 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008477 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003085 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003316 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003809 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003809 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005948 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011714 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006699 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004182 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011714 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004182 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003515 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003254 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003094 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003463 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007763 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004910 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006290 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004673 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004397 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012136 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011446 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012136 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007913 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004397 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004636 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008477 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011714 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003463 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003809 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005948 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004182 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003085 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003316 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011714 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006699 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004182 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003254 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003094 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003515 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003809 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012136 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007763 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006290 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004910 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007913 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004397 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011446 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012136 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004673 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004397 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004636 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008140 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005601 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008664 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003756 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003413 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2998 %
Double Excitation Contribution (+/-): 0.0823 % / 0.6179 %
||T1||/||T2|| : 11.9084
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 | 29 | | 0.698441 |
| 7 3 | 1 1 | 37 | | -0.698441 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.024242 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.024242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0598 %
Double Excitation Contribution (+/-): 0.1381 % / 0.8022 %
||T1||/||T2|| : 10.2643
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 | 15 | | 0.962147 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028018 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019393
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.1742810813 4.7424294639
2 0.2881923858 7.8421137368
3 0.5384049442 14.6507437985
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.867812430543509
@@ 6 2 -108.753901126033497
@@ 6 3 -108.503688567599525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5010 %
Double Excitation Contribution : 5.4990 %
||T1||/||T2|| : 4.1455
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 | 9 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.108112 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.059057 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053053 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | 17 | | 0.963763 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.048717 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6501 %
Double Excitation Contribution : 45.3499 %
||T1||/||T2|| : 1.0978
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 | | -0.714059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491220 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182729 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.314738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.147851
Printed all double excitations greater than 0.134685
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1271629585 3.4602801197
2 0.2392381248 6.5100005319
3 0.5548970020 15.0995155196
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.914930553396829
@@ 6 2 -108.802855387038036
@@ 6 3 -108.487196509801336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8805 %
Double Excitation Contribution (+/-): 0.1267 % / 0.9928 %
||T1||/||T2|| : 9.3981
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 | 9 | | 0.976999 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024998 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034612 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.1047 % / 0.8574 %
||T1||/||T2|| : 10.1462
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 | 17 | | 0.971055 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019840 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8506 %
Double Excitation Contribution (+/-): 0.1263 % / 10.0231 %
||T1||/||T2|| : 2.9754
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 | | -0.928856 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133014 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.080160 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.213824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063716
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.1742810813 4.7424294639
2 0.2881923858 7.8421137368
3 0.5384049442 14.6507437985
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.867812430543523
@@ 7 2 -108.753901126033512
@@ 7 3 -108.503688567599525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5010 %
Double Excitation Contribution : 5.4990 %
||T1||/||T2|| : 4.1455
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 | 9 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.059057 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053053 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.108112 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194423
Printed all double excitations greater than 0.046900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6914 %
Double Excitation Contribution : 4.3086 %
||T1||/||T2|| : 4.7127
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 | 20 | | 0.963763 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.048717 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.058887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6501 %
Double Excitation Contribution : 45.3499 %
||T1||/||T2|| : 1.0978
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 | | -0.714059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182729 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491220 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.314738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.147851
Printed all double excitations greater than 0.134685
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1271629585 3.4602801197
2 0.2392381248 6.5100005319
3 0.5548970020 15.0995155196
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.914930553396843
@@ 7 2 -108.802855387038051
@@ 7 3 -108.487196509801336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8805 %
Double Excitation Contribution (+/-): 0.1267 % / 0.9928 %
||T1||/||T2|| : 9.3981
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 | 9 | | 0.976999 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034612 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031280 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0380 %
Double Excitation Contribution (+/-): 0.1047 % / 0.8574 %
||T1||/||T2|| : 10.1462
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 | 20 | | 0.971055 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019840 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8506 %
Double Excitation Contribution (+/-): 0.1263 % / 10.0231 %
||T1||/||T2|| : 2.9754
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 | | -0.928856 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133014 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.080160 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.213824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189579
Printed all double excitations greater than 0.063716
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.1560343968 4.2459119208
2 0.1799422276 4.8964770916
3 0.7919508053 21.5500776381
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.886059115064910
@@ 8 2 -108.862151284219408
@@ 8 3 -108.250142706557540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1752 %
Double Excitation Contribution : 3.8248 %
||T1||/||T2|| : 5.0145
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 | 15 | | -0.688449 |
| 7 2 | 1 1 | 7 | | 0.688449 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.049146 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041532 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041532 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.049146 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.040854 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.040854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3775 %
Double Excitation Contribution : 5.6225 %
||T1||/||T2|| : 4.0970
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 | 15 | | 0.682266 |
| 7 2 | 1 1 | 7 | | 0.682266 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.051073 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.055870 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.055870 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.051073 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064093 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064093 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.054741 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.054741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194296
Printed all double excitations greater than 0.047424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8320 %
Double Excitation Contribution : 26.1680 %
||T1||/||T2|| : 1.6797
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 | 16 | | 0.601609 |
| 7 2 | 2 1 | 8 | | 0.601618 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.186949 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137821 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.186947 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.187990 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.187988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.171851
Printed all double excitations greater than 0.102309
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.0906115449 2.4656655627
2 0.1328862881 3.6160198423
3 0.7181191617 19.5410164185
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.951481966927901
@@ 8 2 -108.909207223725559
@@ 8 3 -108.323974350112920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2998 %
Double Excitation Contribution (+/-): 0.0823 % / 0.6179 %
||T1||/||T2|| : 11.9085
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 | 15 | | 0.698441 |
| 7 2 | 1 1 | 7 | | 0.698441 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017964 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8569 %
Double Excitation Contribution (+/-): 0.0959 % / 1.0473 %
||T1||/||T2|| : 9.2994
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 | 15 | | -0.698084 |
| 7 2 | 1 1 | 7 | | 0.698084 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.024374 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024374 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.031378 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.031378 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.022114 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.022114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8702 %
Double Excitation Contribution (+/-): 0.8947 % / 95.2351 %
||T1||/||T2|| : 0.2006
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 | 23 | | 0.046011 |
| 6 3 | 2 1 | 16 | | -0.065612 |
| 7 2 | 2 1 | 8 | | -0.065613 |
| 8 1 | 1 2 | 4 | | -0.162013 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.661092 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.661091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.039345
Printed all double excitations greater than 0.196092
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.0420935118478525
Iter. 1: Coupled cluster CC3 energy : -109.1383912705694854
Iter. 2: Coupled cluster CC3 energy : -109.1022828037156387
Iter. 3: Coupled cluster CC3 energy : -109.1051077605487762
Iter. 4: Coupled cluster CC3 energy : -109.1079475918253792
Iter. 5: Coupled cluster CC3 energy : -109.1094582376981776
Iter. 6: Coupled cluster CC3 energy : -109.1108604879976554
Iter. 7: Coupled cluster CC3 energy : -109.1117113967339520
Iter. 8: Coupled cluster CC3 energy : -109.1118098451335499
Iter. 9: Coupled cluster CC3 energy : -109.1118248949099296
Iter. 10: Coupled cluster CC3 energy : -109.1118166594088876
Iter. 11: Coupled cluster CC3 energy : -109.1118235847313684
Iter. 12: Coupled cluster CC3 energy : -109.1118255980332208
Iter. 13: Coupled cluster CC3 energy : -109.1118284188972893
Iter. 14: Coupled cluster CC3 energy : -109.1118299406770262
Iter. 15: Coupled cluster CC3 energy : -109.1118304612443239
Iter. 16: Coupled cluster CC3 energy : -109.1118306542035015
Iter. 17: Coupled cluster CC3 energy : -109.1118306587706144
CC3 energy converged to within 0.10D-07 is -109.111830658771
Final 2-norm of the CC vector function: 8.15603945D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.0420935118
Total CC3 energy: -109.1118306588
+--------------------------------------------+
! 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: 6915
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= 0.340273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1521767142 4.1409390381
2 0.2303355542 6.2677492630
3 0.2802365511 7.6256244622
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.959653944563385
@@ 1 2 -108.881495104553878
@@ 1 3 -108.831594107650190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6767 %
Double Excitation Contribution : 99.3233 %
||T1||/||T2|| : 0.0825
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 | 27 | | -0.052763 |
| 2 2 | 2 1 | 28 | | 0.018260 |
| 3 3 | 1 1 | 34 | | -0.052763 |
| 3 3 | 2 1 | 35 | | 0.018260 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403916 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234379 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403916 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.016453
Printed all double excitations greater than 0.199322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010947 |
| 3 3 | 5 1 | 38 | | 0.010947 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283740 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567487 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283740 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567491 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003096
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4983 %
Double Excitation Contribution : 98.5017 %
||T1||/||T2|| : 0.1233
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 | 27 | | -0.079910 |
| 2 2 | 2 1 | 28 | | 0.028191 |
| 3 3 | 1 1 | 34 | | 0.079910 |
| 3 3 | 2 1 | 35 | | -0.028191 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.209349 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.209349 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.545575 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.545575 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.200935 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.200936 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.281714 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.024481
Printed all double excitations greater than 0.198496
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= 0.280237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154344 4.199921
2 0.232317 6.321670
3 0.282760 7.694295
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= 0.282760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154254 4.197453
2 0.232235 6.319448
3 0.282660 7.691577
Converged root to diff. 0.000100 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.829170401551167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6899 %
Double Excitation Contribution : 99.3101 %
||T1||/||T2|| : 0.0834
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 | 27 | | -0.053364 |
| 2 2 | 2 1 | 28 | | 0.018398 |
| 3 3 | 1 1 | 34 | | -0.053364 |
| 3 3 | 2 1 | 35 | | 0.018398 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404072 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234204 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404072 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.016612
Printed all double excitations greater than 0.199309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010955 |
| 3 3 | 5 1 | 38 | | 0.010955 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283744 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283744 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567484 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003099
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5899 %
Double Excitation Contribution : 98.4101 %
||T1||/||T2|| : 0.1271
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 | 27 | | -0.082489 |
| 2 2 | 2 1 | 28 | | 0.028803 |
| 3 3 | 1 1 | 34 | | 0.082489 |
| 3 3 | 2 1 | 35 | | -0.028803 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.210819 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.210819 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.549936 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.549936 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.198940 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.198939 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.272498 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.272498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.025218
Printed all double excitations greater than 0.198404
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= 0.232235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156021 4.245555
2 0.233836 6.363000
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= 0.233836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155966 4.244049
2 0.233786 6.361642
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.878044605931763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7005 %
Double Excitation Contribution : 99.2995 %
||T1||/||T2|| : 0.0840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.053834 |
| 2 2 | 2 1 | 28 | | 0.018505 |
| 3 3 | 1 1 | 34 | | -0.053834 |
| 3 3 | 2 1 | 35 | | 0.018505 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404206 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234071 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404206 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.016739
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010960 |
| 3 3 | 5 1 | 38 | | 0.010960 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283743 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283743 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283742 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567483 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.003100
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158533 4.313901
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158449 4.311618
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.953381600038611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7162 %
Double Excitation Contribution : 99.2838 %
||T1||/||T2|| : 0.0849
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 | 27 | | -0.054513 |
| 2 2 | 2 1 | 28 | | 0.018668 |
| 3 3 | 1 1 | 34 | | -0.054513 |
| 3 3 | 2 1 | 35 | | 0.018668 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404452 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.233845 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404452 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.016925
Printed all double excitations greater than 0.199283
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.520524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827688218 7.6945310527
2 0.3274235546 8.9096481430
3 0.5009684122 13.6320439420
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829061836967924
@@ 1 2 -108.784407104193221
@@ 1 3 -108.610862246550639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4936 %
Double Excitation Contribution (+/-): 0.5681 % / 95.9382 %
||T1||/||T2|| : 0.1903
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 | 41 | | -0.177859 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.673553 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.673553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.037383
Printed all double excitations greater than 0.196475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7911 %
Double Excitation Contribution (+/-): 62.8618 % / 34.3472 %
||T1||/||T2|| : 0.1694
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 | 41 | | 0.149233 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303593 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.397001 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303593 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.397001 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.652774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.033413
Printed all double excitations greater than 0.197189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0192 %
Double Excitation Contribution (+/-): 7.6965 % / 15.2843 %
||T1||/||T2|| : 1.8307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.176022 |
| 5 5 | 1 1 | 41 | | 0.827622 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.123494 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214313 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.123494 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214313 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.220342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.175521
Printed all double excitations greater than 0.095877
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= 0.500968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150237 4.088147
2 0.283722 7.720468
3 0.328562 8.940621
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= 0.328562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156998 4.272140
2 0.291397 7.929304
3 0.337671 9.188502
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= 0.337671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156665 4.263072
2 0.291020 7.919058
3 0.337228 9.176431
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= 0.337228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156681 4.263517
2 0.291038 7.919550
3 0.337249 9.177003
Converged root to diff. -0.000021 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.774581991807793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1870 %
Double Excitation Contribution (+/-): 0.0606 % / 99.7524 %
||T1||/||T2|| : 0.0433
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 | 27 | | -0.028149 |
| 2 2 | 5 1 | 31 | | 0.009222 |
| 3 3 | 1 1 | 34 | | 0.028149 |
| 3 3 | 5 1 | 38 | | -0.009222 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.008649
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4619 %
Double Excitation Contribution (+/-): 0.4591 % / 96.0790 %
||T1||/||T2|| : 0.1894
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 | 41 | | -0.176789 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674067 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.037212
Printed all double excitations greater than 0.196508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0263 %
Double Excitation Contribution (+/-): 62.8915 % / 34.0822 %
||T1||/||T2|| : 0.1767
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 | 41 | | 0.157680 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303222 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.396634 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303224 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.396635 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.653633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.034792
Printed all double excitations greater than 0.196950
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= 0.291038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158344 4.308768
2 0.292911 7.970506
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= 0.292911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158278 4.306955
2 0.292836 7.968464
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.818994999078171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1866 %
Double Excitation Contribution (+/-): 0.0605 % / 99.7529 %
||T1||/||T2|| : 0.0432
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 | 27 | | -0.028104 |
| 2 2 | 5 1 | 31 | | 0.009230 |
| 3 3 | 1 1 | 34 | | 0.028104 |
| 3 3 | 5 1 | 38 | | -0.009230 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.008639
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4550 %
Double Excitation Contribution (+/-): 0.4400 % / 96.1050 %
||T1||/||T2|| : 0.1892
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 | 41 | | -0.176566 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674152 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.037175
Printed all double excitations greater than 0.196515
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162798 4.429951
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162652 4.425998
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162657 4.426125
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.949173556304871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1855 %
Double Excitation Contribution (+/-): 0.0602 % / 99.7543 %
||T1||/||T2|| : 0.0431
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 | 27 | | -0.027998 |
| 2 2 | 5 1 | 31 | | 0.009247 |
| 3 3 | 1 1 | 34 | | 0.027998 |
| 3 3 | 5 1 | 38 | | -0.009247 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.008614
Printed all double excitations greater than 0.199814
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.411095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440810140 6.6417822504
2 0.2890775899 7.8662013665
3 0.3363770141 9.1532841694
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.867749644767713
@@ 2 2 -108.822753068823374
@@ 2 3 -108.775453644693727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5469 %
Double Excitation Contribution : 94.4531 %
||T1||/||T2|| : 0.2423
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 | 8 | | -0.073341 |
| 6 5 | 1 1 | 31 | | -0.218231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.723152 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.237363 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.559514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.047104
Printed all double excitations greater than 0.194374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.006397 |
| 1 2 | 8 1 | 22 | | 0.005720 |
| 2 1 | 5 2 | 12 | | 0.009493 |
| 4 3 | 1 1 | 28 | | 0.006397 |
| 4 3 | 2 1 | 29 | | 0.005720 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.486063 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.486063 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.486063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6626 %
Double Excitation Contribution : 99.3374 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.034104 |
| 6 5 | 1 1 | 31 | | -0.068360 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.434275 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823565 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.016280
Printed all double excitations greater than 0.199336
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= 0.336377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247832 6.743859
2 0.292640 7.963136
3 0.340054 9.253338
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= 0.340054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247657 6.739080
2 0.292470 7.958524
3 0.339880 9.248593
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= 0.339880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247666 6.739328
2 0.292478 7.958744
3 0.339888 9.248817
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.771942859300140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7473 %
Double Excitation Contribution : 94.2527 %
||T1||/||T2|| : 0.2469
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 | 8 | | -0.074680 |
| 6 5 | 1 1 | 31 | | -0.222239 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722854 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.236186 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.047947
Printed all double excitations greater than 0.194168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.006390 |
| 1 2 | 8 1 | 22 | | 0.005758 |
| 2 1 | 5 2 | 12 | | 0.009494 |
| 4 3 | 1 1 | 28 | | 0.006390 |
| 4 3 | 2 1 | 29 | | 0.005758 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485630 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485630 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7030 %
Double Excitation Contribution : 99.2970 %
||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 1 | 1 2 | 8 | | -0.034501 |
| 6 5 | 1 1 | 31 | | -0.070859 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.431893 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823849 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.016770
Printed all double excitations greater than 0.199296
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= 0.292478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249906 6.800287
2 0.294615 8.016880
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= 0.294615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249808 6.797632
2 0.294520 8.014304
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.817310405336357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8690 %
Double Excitation Contribution : 94.1310 %
||T1||/||T2|| : 0.2497
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 | 8 | | -0.075466 |
| 6 5 | 1 1 | 31 | | -0.224640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722651 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.235512 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.048452
Printed all double excitations greater than 0.194042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.006395 |
| 1 2 | 8 1 | 22 | | 0.005781 |
| 2 1 | 5 2 | 12 | | 0.009497 |
| 4 3 | 1 1 | 28 | | 0.006395 |
| 4 3 | 2 1 | 29 | | 0.005781 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485377 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485377 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.003109
Printed all double excitations greater than 0.199976
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251837 6.852843
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251749 6.850428
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.860082043143109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9773 %
Double Excitation Contribution : 94.0227 %
||T1||/||T2|| : 0.2521
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 | 8 | | -0.076166 |
| 6 5 | 1 1 | 31 | | -0.226753 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722508 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.234906 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.557593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.048897
Printed all double excitations greater than 0.193931
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.379370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1965326201 5.3479246357
2 0.2582044743 7.0261011551
3 0.2774900767 7.5508890922
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.915298038656942
@@ 2 2 -108.853626184465298
@@ 2 3 -108.834340582047119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7578 %
Double Excitation Contribution (+/-): 2.6181 % / 95.6241 %
||T1||/||T2|| : 0.1338
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 | 8 | | 0.098672 |
| 2 1 | 2 2 | 9 | | -0.035289 |
| 6 5 | 1 1 | 31 | | -0.075004 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644020 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.220090 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.658193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.026516
Printed all double excitations greater than 0.198234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9780 %
Double Excitation Contribution (+/-): 34.1562 % / 54.8658 %
||T1||/||T2|| : 0.3512
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 | 31 | | -0.323903 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.225717 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.573903 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.591683 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.346698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.066266
Printed all double excitations greater than 0.188703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1538 %
Double Excitation Contribution (+/-): 0.1309 % / 99.7153 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.021897 |
| 1 2 | 8 1 | 22 | | -0.009236 |
| 2 1 | 5 2 | 12 | | 0.018795 |
| 4 3 | 1 1 | 28 | | -0.021896 |
| 4 3 | 2 1 | 29 | | -0.009236 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489910 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489904 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489916 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.007844
Printed all double excitations greater than 0.199846
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= 0.277490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201501 5.483131
2 0.263973 7.183062
3 0.282465 7.686253
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= 0.282465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201270 5.476834
2 0.263711 7.175934
3 0.282234 7.679974
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= 0.282234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201281 5.477127
2 0.263722 7.176232
3 0.282245 7.680266
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.829586058074284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6949 %
Double Excitation Contribution (+/-): 2.6545 % / 95.6506 %
||T1||/||T2|| : 0.1313
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 | 8 | | 0.100622 |
| 2 1 | 2 2 | 9 | | -0.035336 |
| 6 5 | 1 1 | 31 | | -0.067697 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644117 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219864 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.026037
Printed all double excitations greater than 0.198298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6127 %
Double Excitation Contribution (+/-): 33.8426 % / 54.5447 %
||T1||/||T2|| : 0.3625
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 | 31 | | -0.333116 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226495 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.571294 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589503 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.068155
Printed all double excitations greater than 0.188029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1557 %
Double Excitation Contribution (+/-): 0.1305 % / 99.7138 %
||T1||/||T2|| : 0.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.022088 |
| 1 2 | 8 1 | 22 | | -0.009262 |
| 2 1 | 5 2 | 12 | | 0.018816 |
| 4 3 | 1 1 | 28 | | -0.022087 |
| 4 3 | 2 1 | 29 | | -0.009262 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489725 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489726 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489728 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.007893
Printed all double excitations greater than 0.199844
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= 0.263722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202135 5.500361
2 0.264704 7.202964
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= 0.264704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202089 5.499133
2 0.264658 7.201718
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.847172397195962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6871 %
Double Excitation Contribution (+/-): 2.6612 % / 95.6517 %
||T1||/||T2|| : 0.1310
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 | 8 | | 0.100986 |
| 2 1 | 2 2 | 9 | | -0.035347 |
| 6 5 | 1 1 | 31 | | -0.066538 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644123 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219849 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.025978
Printed all double excitations greater than 0.198306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7182 %
Double Excitation Contribution (+/-): 33.7908 % / 54.4910 %
||T1||/||T2|| : 0.3643
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 | 31 | | -0.334617 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226601 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570860 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589141 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.068464
Printed all double excitations greater than 0.187917
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204872 5.574864
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204752 5.571582
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204757 5.571724
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.907073548820847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6591 %
Double Excitation Contribution (+/-): 2.6782 % / 95.6627 %
||T1||/||T2|| : 0.1299
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 | 8 | | 0.102029 |
| 2 1 | 2 2 | 9 | | -0.035376 |
| 6 5 | 1 1 | 31 | | -0.062610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644189 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219714 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.025761
Printed all double excitations greater than 0.198334
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.411095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440810154 6.6417822880
2 0.2890775915 7.8662014075
3 0.3363770156 9.1532842112
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.867749643386233
@@ 3 2 -108.822753067318956
@@ 3 3 -108.775453643158627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5469 %
Double Excitation Contribution : 94.4531 %
||T1||/||T2|| : 0.2423
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 | 8 | | 0.073341 |
| 7 5 | 1 1 | 31 | | 0.218231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237363 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.723152 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.559514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.047104
Printed all double excitations greater than 0.194374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.006397 |
| 1 3 | 8 1 | 25 | | -0.005720 |
| 3 1 | 5 2 | 12 | | 0.009493 |
| 4 2 | 1 1 | 15 | | 0.006397 |
| 4 2 | 2 1 | 16 | | 0.005720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.486063 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.486063 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.486063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6626 %
Double Excitation Contribution : 99.3374 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.034104 |
| 7 5 | 1 1 | 31 | | 0.068360 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434275 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.220065 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.016280
Printed all double excitations greater than 0.199336
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= 0.336377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247832 6.743859
2 0.292640 7.963136
3 0.340054 9.253338
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= 0.340054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247657 6.739080
2 0.292470 7.958524
3 0.339880 9.248593
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= 0.339880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247666 6.739328
2 0.292478 7.958744
3 0.339888 9.248817
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.771942859304175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7473 %
Double Excitation Contribution : 94.2527 %
||T1||/||T2|| : 0.2469
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 | 8 | | 0.074680 |
| 7 5 | 1 1 | 31 | | 0.222239 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.236186 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722854 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.047947
Printed all double excitations greater than 0.194168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.006390 |
| 1 3 | 8 1 | 25 | | -0.005758 |
| 3 1 | 5 2 | 12 | | 0.009494 |
| 4 2 | 1 1 | 15 | | 0.006390 |
| 4 2 | 2 1 | 16 | | 0.005758 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485630 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485630 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7030 %
Double Excitation Contribution : 99.2970 %
||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 | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.034501 |
| 7 5 | 1 1 | 31 | | 0.070859 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431893 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.221888 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.016770
Printed all double excitations greater than 0.199296
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= 0.292478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249906 6.800287
2 0.294615 8.016880
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= 0.294615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249808 6.797632
2 0.294520 8.014304
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.817310405336315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8690 %
Double Excitation Contribution : 94.1310 %
||T1||/||T2|| : 0.2497
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 | 8 | | 0.075466 |
| 7 5 | 1 1 | 31 | | 0.224640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.235512 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722651 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.048452
Printed all double excitations greater than 0.194042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0242 %
Double Excitation Contribution : 99.9758 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.006395 |
| 1 3 | 8 1 | 25 | | -0.005781 |
| 3 1 | 5 2 | 12 | | 0.009497 |
| 4 2 | 1 1 | 15 | | 0.006395 |
| 4 2 | 2 1 | 16 | | 0.005781 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485377 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485377 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.003109
Printed all double excitations greater than 0.199976
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251837 6.852843
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251749 6.850428
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.860082043143109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9773 %
Double Excitation Contribution : 94.0227 %
||T1||/||T2|| : 0.2521
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 | 8 | | 0.076166 |
| 7 5 | 1 1 | 31 | | 0.226753 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.234906 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722508 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.557593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.048897
Printed all double excitations greater than 0.193931
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.344742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1982799898 5.3954729833
2 0.2602371515 7.0814131152
3 0.2792388135 7.5984746398
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.913550668981713
@@ 3 2 -108.851593507268504
@@ 3 3 -108.832591845295866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7334 %
Double Excitation Contribution (+/-): 2.6323 % / 95.6343 %
||T1||/||T2|| : 0.1328
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 | 8 | | 0.099406 |
| 3 1 | 2 2 | 9 | | -0.035312 |
| 7 5 | 1 1 | 31 | | -0.072296 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644072 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.220012 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.026332
Printed all double excitations greater than 0.198259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2025 %
Double Excitation Contribution (+/-): 34.0468 % / 54.7508 %
||T1||/||T2|| : 0.3552
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 | 31 | | 0.327186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.590895 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226033 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.572996 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.346192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.066940
Printed all double excitations greater than 0.188465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1545 %
Double Excitation Contribution (+/-): 0.1307 % / 99.7147 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.021969 |
| 1 3 | 8 1 | 25 | | -0.009245 |
| 3 1 | 5 2 | 12 | | -0.018801 |
| 4 2 | 1 1 | 15 | | 0.021969 |
| 4 2 | 2 1 | 16 | | 0.009245 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489845 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489845 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489845 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.007863
Printed all double excitations greater than 0.199845
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= 0.279239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201420 5.480911
2 0.263879 7.180503
3 0.282383 7.684045
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= 0.282383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201273 5.476910
2 0.263711 7.175953
3 0.282237 7.680073
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= 0.282237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201280 5.477096
2 0.263718 7.176142
3 0.282244 7.680258
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.829586366413480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6944 %
Double Excitation Contribution (+/-): 2.6557 % / 95.6499 %
||T1||/||T2|| : 0.1313
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 | 8 | | 0.100626 |
| 3 1 | 2 2 | 9 | | -0.035326 |
| 7 5 | 1 1 | 31 | | -0.067661 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644124 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219850 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.026034
Printed all double excitations greater than 0.198298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6117 %
Double Excitation Contribution (+/-): 33.8439 % / 54.5444 %
||T1||/||T2|| : 0.3625
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 | 31 | | 0.333103 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589514 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226455 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.571305 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.068152
Printed all double excitations greater than 0.188030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1558 %
Double Excitation Contribution (+/-): 0.1305 % / 99.7138 %
||T1||/||T2|| : 0.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.022091 |
| 1 3 | 8 1 | 25 | | -0.009262 |
| 3 1 | 5 2 | 12 | | -0.018815 |
| 4 2 | 1 1 | 15 | | 0.022091 |
| 4 2 | 2 1 | 16 | | 0.009262 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489729 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489729 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489729 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.007893
Printed all double excitations greater than 0.199844
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= 0.263718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202135 5.500365
2 0.264704 7.202972
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= 0.264704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202089 5.499133
2 0.264658 7.201721
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.847172291940907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6871 %
Double Excitation Contribution (+/-): 2.6612 % / 95.6517 %
||T1||/||T2|| : 0.1310
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 | 8 | | 0.100986 |
| 3 1 | 2 2 | 9 | | -0.035346 |
| 7 5 | 1 1 | 31 | | -0.066538 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644120 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219849 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.025978
Printed all double excitations greater than 0.198306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7186 %
Double Excitation Contribution (+/-): 33.7905 % / 54.4909 %
||T1||/||T2|| : 0.3643
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 | 31 | | 0.334622 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589143 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226600 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.570858 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.068465
Printed all double excitations greater than 0.187916
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204872 5.574864
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204752 5.571582
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204757 5.571724
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.907073550071104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6591 %
Double Excitation Contribution (+/-): 2.6782 % / 95.6627 %
||T1||/||T2|| : 0.1299
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 | 8 | | 0.102029 |
| 3 1 | 2 2 | 9 | | -0.035376 |
| 7 5 | 1 1 | 31 | | -0.062610 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644189 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219714 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.025761
Printed all double excitations greater than 0.198334
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 0.354166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2298641384 6.2549213851
2 0.2796324588 7.6091862730
3 0.2945972447 8.0163988124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.881966520405967
@@ 4 2 -108.832198200005919
@@ 4 3 -108.817233414081869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009518 |
| 3 2 | 5 1 | 11 | | 0.009518 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493482 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493482 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493482 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002692
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7997 %
Double Excitation Contribution : 99.2003 %
||T1||/||T2|| : 0.0898
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 | 14 | | 0.058351 |
| 2 3 | 2 1 | 15 | | -0.020639 |
| 3 2 | 1 1 | 7 | | 0.058351 |
| 3 2 | 2 1 | 8 | | -0.020639 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296500 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.609686 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.609686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.017886
Printed all double excitations greater than 0.199199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4710 %
Double Excitation Contribution : 99.5290 %
||T1||/||T2|| : 0.0688
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 | 14 | | 0.045582 |
| 2 3 | 2 1 | 15 | | -0.014897 |
| 3 2 | 1 1 | 7 | | 0.045582 |
| 3 2 | 2 1 | 8 | | -0.014897 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.644885 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.238007 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.644885 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.238007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.013725
Printed all double excitations greater than 0.199528
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= 0.294597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231852 6.309004
2 0.282172 7.678281
3 0.296802 8.076393
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= 0.296802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231779 6.307037
2 0.282082 7.675848
3 0.296722 8.074204
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.815109127330629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009525 |
| 3 2 | 5 1 | 11 | | 0.009525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493480 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493480 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493480 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002694
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8493 %
Double Excitation Contribution : 99.1507 %
||T1||/||T2|| : 0.0926
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 | 14 | | 0.060261 |
| 2 3 | 2 1 | 15 | | -0.021093 |
| 3 2 | 1 1 | 7 | | 0.060261 |
| 3 2 | 2 1 | 8 | | -0.021093 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293697 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.201540 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.606680 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.201540 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.606680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.018432
Printed all double excitations greater than 0.199149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4621 %
Double Excitation Contribution : 99.5379 %
||T1||/||T2|| : 0.0681
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 | 14 | | 0.045187 |
| 2 3 | 2 1 | 15 | | -0.014661 |
| 3 2 | 1 1 | 7 | | 0.045187 |
| 3 2 | 2 1 | 8 | | -0.014661 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.641866 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.247713 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.641866 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.247713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013596
Printed all double excitations greater than 0.199537
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= 0.282082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232257 6.320048
2 0.282683 7.692183
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= 0.282683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232238 6.319518
2 0.282658 7.691524
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.829172330128287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009524 |
| 3 2 | 5 1 | 11 | | 0.009524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493479 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493479 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493479 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.002694
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8620 %
Double Excitation Contribution : 99.1380 %
||T1||/||T2|| : 0.0932
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 | 14 | | 0.060738 |
| 2 3 | 2 1 | 15 | | -0.021209 |
| 3 2 | 1 1 | 7 | | 0.060738 |
| 3 2 | 2 1 | 8 | | -0.021209 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293092 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.204092 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605849 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.204092 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.018569
Printed all double excitations greater than 0.199136
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233836 6.362995
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233786 6.361636
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.878044813482688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009531 |
| 3 2 | 5 1 | 11 | | 0.009531 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493478 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493478 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493478 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.002696
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 0.368074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555358124 4.2323447500
2 0.2082346649 5.6663534716
3 0.3129847222 8.5167475268
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.956294846355391
@@ 4 2 -108.903595993900183
@@ 4 3 -108.798845936599506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1875 %
Double Excitation Contribution (+/-): 0.0607 % / 99.7518 %
||T1||/||T2|| : 0.0433
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 | 14 | | 0.028194 |
| 2 3 | 5 1 | 18 | | 0.009220 |
| 3 2 | 1 1 | 7 | | 0.028194 |
| 3 2 | 5 1 | 11 | | 0.009220 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481219 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489656 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481219 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.008661
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5185 %
Double Excitation Contribution (+/-): 0.2023 % / 99.2792 %
||T1||/||T2|| : 0.0722
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 | 14 | | -0.049487 |
| 3 2 | 1 1 | 7 | | 0.049487 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459941 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504895 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.459941 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.014401
Printed all double excitations greater than 0.199481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9446 %
Double Excitation Contribution (+/-): 11.4644 % / 86.5910 %
||T1||/||T2|| : 0.1408
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 | 14 | | 0.090805 |
| 2 3 | 2 1 | 15 | | -0.035022 |
| 3 2 | 1 1 | 7 | | -0.090805 |
| 3 2 | 2 1 | 8 | | 0.035022 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.377756 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425682 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226617 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.350479 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425682 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226617 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.350479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.027890
Printed all double excitations greater than 0.198046
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= 0.312985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157562 4.287493
2 0.210597 5.730636
3 0.315351 8.581140
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= 0.315351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157477 4.285160
2 0.210499 5.727965
3 0.315252 8.578450
Converged root to diff. 0.000099 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.796578419458442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1869 %
Double Excitation Contribution (+/-): 0.0606 % / 99.7525 %
||T1||/||T2|| : 0.0433
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 | 14 | | 0.028129 |
| 2 3 | 5 1 | 18 | | 0.009228 |
| 3 2 | 1 1 | 7 | | 0.028129 |
| 3 2 | 5 1 | 11 | | 0.009228 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481291 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489600 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481291 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.008646
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5185 %
Double Excitation Contribution (+/-): 0.1981 % / 99.2834 %
||T1||/||T2|| : 0.0722
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 | 14 | | -0.049479 |
| 3 2 | 1 1 | 7 | | 0.049479 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460994 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504156 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.460994 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.014401
Printed all double excitations greater than 0.199481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0332 %
Double Excitation Contribution (+/-): 11.4599 % / 86.5069 %
||T1||/||T2|| : 0.1441
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 | 14 | | 0.093038 |
| 2 3 | 2 1 | 15 | | -0.035430 |
| 3 2 | 1 1 | 7 | | -0.093038 |
| 3 2 | 2 1 | 8 | | 0.035430 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.373505 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425039 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226517 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.352801 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425039 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226517 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.352801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.028518
Printed all double excitations greater than 0.197956
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= 0.210499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161100 4.383752
2 0.214693 5.842089
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= 0.214693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160960 4.379937
2 0.214533 5.837739
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= 0.214533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160965 4.380082
2 0.214539 5.837905
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.897291585378710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1859 %
Double Excitation Contribution (+/-): 0.0603 % / 99.7538 %
||T1||/||T2|| : 0.0432
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 | 14 | | 0.028038 |
| 2 3 | 5 1 | 18 | | 0.009241 |
| 3 2 | 1 1 | 7 | | 0.028038 |
| 3 2 | 5 1 | 11 | | 0.009241 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481609 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489322 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481609 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.008624
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5190 %
Double Excitation Contribution (+/-): 0.1909 % / 99.2901 %
||T1||/||T2|| : 0.0722
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 | 14 | | -0.049490 |
| 3 2 | 1 1 | 7 | | 0.049490 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462889 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502809 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462889 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.014408
Printed all double excitations greater than 0.199480
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162712 4.427630
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162656 4.426100
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.949174479842142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1855 %
Double Excitation Contribution (+/-): 0.0603 % / 99.7542 %
||T1||/||T2|| : 0.0431
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 | 14 | | 0.027997 |
| 2 3 | 5 1 | 18 | | 0.009247 |
| 3 2 | 1 1 | 7 | | 0.027997 |
| 3 2 | 5 1 | 11 | | 0.009247 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481680 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489259 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481680 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.008614
Printed all double excitations greater than 0.199814
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.557679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0087218740 0.2373342651
2 0.0895343282 2.4363530045
3 0.3493248591 9.5056129554
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.103108784745487
@@ 5 2 -109.022296330576197
@@ 5 3 -108.762505799659138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6082 %
Double Excitation Contribution : 3.3918 %
||T1||/||T2|| : 5.3369
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 | 29 | | -0.678732 |
| 7 3 | 1 1 | 37 | | -0.678732 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.043738 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.043738 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.059523 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6980 %
Double Excitation Contribution : 3.3020 %
||T1||/||T2|| : 5.4115
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 | 29 | | -0.694347 |
| 7 3 | 1 1 | 37 | | 0.694347 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074517 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196670
Printed all double excitations greater than 0.036343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8906 %
Double Excitation Contribution : 7.1094 %
||T1||/||T2|| : 3.6147
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 | 15 | | 0.932240 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.057459 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.111720 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054439 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.061610 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.061610 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054439 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068275 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.192760
Printed all double excitations greater than 0.053327
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= 0.349325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102057 2.777107
2 0.117342 3.193050
3 0.378103 10.288716
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= 0.378103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.092618 2.520258
2 0.114231 3.108376
3 0.374422 10.188536
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= 0.374422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093873 2.554402
2 0.114640 3.119506
3 0.374898 10.201486
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= 0.374898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093724 2.550365
2 0.114589 3.118120
3 0.374843 10.199994
Converged root to diff. 0.000055 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.736987747596359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7228 %
Double Excitation Contribution : 3.2772 %
||T1||/||T2|| : 5.4326
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 | 15 | | 0.287492 |
| 6 2 | 1 1 | 29 | | -0.657411 |
| 7 3 | 1 1 | 37 | | -0.657411 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061811 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5029 %
Double Excitation Contribution : 3.4971 %
||T1||/||T2|| : 5.2531
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 | 29 | | -0.693348 |
| 7 3 | 1 1 | 37 | | 0.693348 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074367 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5565 %
Double Excitation Contribution : 7.4435 %
||T1||/||T2|| : 3.5263
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 | 15 | | 0.906936 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116717 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.058919 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060293 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060293 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.058919 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.074329 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.074329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.192413
Printed all double excitations greater than 0.054566
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= 0.114589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137309 3.736359
2 0.156033 4.245887
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= 0.156033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134347 3.655770
2 0.148760 4.047975
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= 0.148760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134882 3.670321
2 0.150090 4.084158
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= 0.150090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134786 3.667701
2 0.149849 4.077598
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= 0.149849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134803 3.668164
2 0.149887 4.078637
Converged root to diff. -0.000038 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.961943485754531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2843 %
Double Excitation Contribution : 3.7157 %
||T1||/||T2|| : 5.0905
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 | 29 | | -0.692260 |
| 7 3 | 1 1 | 37 | | 0.692260 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.039612 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.039612 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073903 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.038552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5541 %
Double Excitation Contribution : 3.4459 %
||T1||/||T2|| : 5.2934
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 | 15 | | 0.405881 |
| 6 2 | 1 1 | 29 | | -0.624746 |
| 7 3 | 1 1 | 37 | | -0.624746 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041039 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037953 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037953 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061560 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037126
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135889 3.697736
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135814 3.695698
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.976016234360515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2710 %
Double Excitation Contribution : 3.7290 %
||T1||/||T2|| : 5.0810
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 | 29 | | -0.692195 |
| 7 3 | 1 1 | 37 | | 0.692195 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.040226 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.040226 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073869 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038621
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.230222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0175467328 0.4774708891
2 0.0704527608 1.9171171439
3 0.2177273842 5.9246635052
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.094283925925879
@@ 5 2 -109.041377897928442
@@ 5 3 -108.894103274545486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3699 %
Double Excitation Contribution (+/-): 0.1431 % / 0.4869 %
||T1||/||T2|| : 12.5583
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 | 29 | | 0.693622 |
| 7 3 | 1 1 | 37 | | 0.693622 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004576 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004850 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004576 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004850 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009322 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006123 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005538 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009322 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006123 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005538 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009678 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006126 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003938 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006210 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005252 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010909 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005252 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003664 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004498 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003615 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009678 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003731 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009360 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004308 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010909 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003938 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006210 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006126 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008907 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003425 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003768 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003986 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003986 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006074 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004331 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004331 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003738 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003767 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003275 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007324 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005118 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006368 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004852 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004540 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013143 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014154 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013143 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008309 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004540 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008907 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003275 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003986 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006074 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004331 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003425 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003768 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004331 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003767 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003738 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003986 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013143 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007324 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006368 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005118 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008309 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004540 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014154 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013143 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004852 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004540 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003731 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009360 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004308 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003664 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004498 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5017 %
||T1||/||T2|| : 12.8927
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 | 29 | | 0.701312 |
| 7 3 | 1 1 | 37 | | -0.701312 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003096 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004205 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003096 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008391 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005190 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005933 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008391 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005190 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005933 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007799 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006151 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005805 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012782 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005100 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003980 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004799 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005221 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004264 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005306 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008957 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005186 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004197 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004264 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005306 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004799 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005186 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004197 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006124 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007799 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006151 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012782 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005100 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008957 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005221 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005805 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003891 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003891 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007757 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004736 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007059 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004313 |
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003128 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004011 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003804 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003686 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003670 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003763 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003293 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005364 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004786 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004161 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006890 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013048 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003263 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004182 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003963 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004730 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007757 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003670 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004736 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007059 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004313 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003686 |
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003128 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004011 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003804 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004182 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003963 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003763 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005364 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003293 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004161 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006890 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013048 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004786 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003263 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004730 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006009 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006501 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008446 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004875 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005866 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007217 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003636 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006009 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006501 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006124 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008446 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003636 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004875 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005866 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.1333 % / 0.8136 %
||T1||/||T2|| : 10.2276
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 | 15 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026107 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019462
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= 0.217727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017597 0.478851
2 0.071114 1.935114
3 0.218050 5.933432
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= 0.218050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.017597 0.478828
2 0.071098 1.934669
3 0.218042 5.933213
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.893789096768586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3702 %
Double Excitation Contribution (+/-): 0.1430 % / 0.4868 %
||T1||/||T2|| : 12.5614
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 | 29 | | 0.693569 |
| 7 3 | 1 1 | 37 | | 0.693569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004580 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004852 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004580 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004852 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009336 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006134 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005537 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009336 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006134 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005537 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009668 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006108 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003935 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006213 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005250 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004499 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010901 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005250 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004499 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003662 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004493 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003613 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009668 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003727 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009347 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004304 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010901 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003935 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006213 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006108 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004373 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004373 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008908 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003421 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003765 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003989 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003989 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006077 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012726 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004330 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012726 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004330 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003737 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003766 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003824 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003273 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007317 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005117 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006364 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004851 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004539 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008306 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004539 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008908 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012726 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003824 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003273 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003989 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006077 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004330 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003421 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003765 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012726 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004330 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003766 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003737 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003989 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007317 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006364 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005117 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008306 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004539 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004851 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004539 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003727 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009347 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004304 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003662 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004493 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4016 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5023 %
||T1||/||T2|| : 12.8880
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 | 29 | | 0.701296 |
| 7 3 | 1 1 | 37 | | -0.701296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004211 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003094 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004211 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003094 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008419 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005202 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005938 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008419 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005202 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005938 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007929 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006211 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005768 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012783 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005099 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003979 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004798 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005222 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004262 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005305 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008945 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005183 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004195 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004262 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005305 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004798 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005183 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004195 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006095 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007929 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006211 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012783 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005099 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008945 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003979 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005222 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005768 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003894 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003894 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007759 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003531 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004737 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007060 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004314 |
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003125 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004012 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003683 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003673 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003776 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003294 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005372 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004788 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004165 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006848 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013042 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003262 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004183 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003962 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004731 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007759 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003673 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004737 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003531 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007060 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004314 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003683 |
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003125 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004012 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004183 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003962 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003776 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005372 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003294 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004165 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006848 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013042 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004788 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003262 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004731 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006010 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006502 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008443 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004874 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005867 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006010 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006502 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006095 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008443 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004874 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005867 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0529 %
Double Excitation Contribution (+/-): 0.1333 % / 0.8138 %
||T1||/||T2|| : 10.2269
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 | 15 | | 0.966612 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026125 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019464
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= 0.071098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018144 0.493713
2 0.077901 2.119781
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= 0.077901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018112 0.492848
2 0.077626 2.112321
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= 0.077626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018113 0.492868
2 0.077637 2.112623
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.034193194503857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3739 %
Double Excitation Contribution (+/-): 0.1416 % / 0.4845 %
||T1||/||T2|| : 12.5983
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 | 29 | | 0.692990 |
| 7 3 | 1 1 | 37 | | 0.692990 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004631 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004875 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004631 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004875 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009469 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006203 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005534 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009469 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006203 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005534 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009620 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005850 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004021 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003916 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006239 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005230 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004442 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003623 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010856 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004021 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005230 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004442 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003623 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003649 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004462 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003604 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009620 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003688 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009231 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004272 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010856 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003916 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006239 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005850 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004405 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004405 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008925 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003392 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003741 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004008 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004008 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006114 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012687 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007162 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004323 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012687 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004323 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003720 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003745 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003575 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003234 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007241 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005103 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006323 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004843 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004533 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013103 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014023 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003474 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013103 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004533 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004928 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008925 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012687 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003234 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004008 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006114 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004323 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003392 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003741 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012687 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007162 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004323 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003745 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003575 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003720 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004008 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013103 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007241 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006323 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005103 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004533 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014023 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013103 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004843 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004533 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003474 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004928 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003688 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009231 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004272 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003649 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004462 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3969 %
Double Excitation Contribution (+/-): 0.0940 % / 0.5091 %
||T1||/||T2|| : 12.8373
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 | 29 | | 0.701126 |
| 7 3 | 1 1 | 37 | | -0.701126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004280 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004280 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008686 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005320 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005989 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008686 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005320 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005989 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009200 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006790 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005333 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003933 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012807 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005083 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003972 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003132 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004785 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005232 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004243 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005290 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003254 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008843 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005172 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004180 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003933 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004243 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005290 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003254 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004785 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005172 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004180 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005788 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009200 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006790 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012807 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005083 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008843 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003972 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005232 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005333 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003132 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003923 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003923 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003123 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003123 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007775 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003428 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004742 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012499 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007065 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004316 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004020 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003652 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003701 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003881 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003385 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005443 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004094 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004796 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004510 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012806 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004209 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006378 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013062 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003267 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003483 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004186 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003950 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004741 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007775 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003701 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004742 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003428 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012499 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007065 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004316 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003652 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004020 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003483 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004186 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003950 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003881 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005443 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003385 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003297 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004094 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004209 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004510 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006378 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013062 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012806 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004796 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003267 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004741 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006015 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008416 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004863 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005868 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003609 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006015 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005788 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008416 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003609 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004863 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005868 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003106
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.018113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018321 0.498529
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.018321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.018320 0.498514
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.093510609921864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3754 %
Double Excitation Contribution (+/-): 0.1410 % / 0.4836 %
||T1||/||T2|| : 12.6134
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 | 29 | | 0.692787 |
| 7 3 | 1 1 | 37 | | 0.692787 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004649 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004879 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004649 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004879 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009516 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005535 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009516 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005535 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005754 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004018 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003909 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006246 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005221 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004424 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003624 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010836 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004018 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005221 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004424 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003624 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003644 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004450 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003599 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003675 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009186 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004260 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010836 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003909 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006246 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005754 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004416 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004416 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008929 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003381 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003731 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004014 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004014 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006124 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012672 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007154 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004320 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012672 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004320 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003714 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003737 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003563 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003800 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003220 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007211 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005094 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006308 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004840 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004531 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013089 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013969 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003464 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013089 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004531 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004926 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008929 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012672 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003800 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003220 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004014 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006124 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004320 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003381 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003731 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012672 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007154 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004320 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003737 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003563 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003714 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004014 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013089 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007211 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006308 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005094 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004531 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013969 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013089 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004840 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004531 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003464 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004926 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003675 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009186 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004260 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003644 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004450 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003161
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.538405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233660192 3.3569601470
2 0.2342347853 6.3738527378
3 0.4719939479 12.8436086615
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.988464639565450
@@ 6 2 -108.877595873484708
@@ 6 3 -108.639836710855960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1133 %
Double Excitation Contribution : 3.8867 %
||T1||/||T2|| : 4.9728
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 | 9 | | 0.976472 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.073058 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041803 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.040934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3260 %
Double Excitation Contribution : 3.6740 %
||T1||/||T2|| : 5.1204
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 | 17 | | 0.972910 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056780 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1459 %
Double Excitation Contribution : 64.8541 %
||T1||/||T2|| : 0.7362
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 | | -0.574509 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602463 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.250040 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.167180 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.118568
Printed all double excitations greater than 0.161064
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= 0.471994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129701 3.529348
2 0.240082 6.532958
3 0.476138 12.956378
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= 0.476138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129337 3.519442
2 0.239740 6.523669
3 0.475895 12.949756
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= 0.475895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129357 3.519994
2 0.239759 6.524188
3 0.475912 12.950230
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 -108.635918456586680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9688 %
Double Excitation Contribution : 4.0312 %
||T1||/||T2|| : 4.8792
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 | 9 | | 0.975658 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077387 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041377 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2973 %
Double Excitation Contribution : 3.7027 %
||T1||/||T2|| : 5.0998
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 | 17 | | 0.972584 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056981 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0639 %
Double Excitation Contribution : 63.9361 %
||T1||/||T2|| : 0.7510
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 | | -0.581655 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597591 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.245457 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.165601 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.120106
Printed all double excitations greater than 0.159920
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= 0.239759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145493 3.959062
2 0.255415 6.950198
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= 0.255415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144646 3.936008
2 0.254568 6.927158
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= 0.254568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144690 3.937210
2 0.254613 6.928363
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.857218003527819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5824 %
Double Excitation Contribution : 4.4176 %
||T1||/||T2|| : 4.6515
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 | 9 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087900 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045109 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2181 %
Double Excitation Contribution : 3.7819 %
||T1||/||T2|| : 5.0440
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 | 17 | | 0.971614 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057175 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.045054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038894
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150156 4.085940
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149906 4.079154
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149917 4.079451
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.961913600824374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4498 %
Double Excitation Contribution : 4.5502 %
||T1||/||T2|| : 4.5801
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 | 9 | | 0.972589 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091227 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047188 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.046720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042663
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.554897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0886361890 2.4119133937
2 0.1991541465 5.4192599966
3 0.4900781607 13.3357051236
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.023194469774566
@@ 6 2 -108.912676512299797
@@ 6 3 -108.621752498073803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.1802 % / 0.7927 %
||T1||/||T2|| : 10.0887
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 | 9 | | 0.984848 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026279 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021756 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0906 %
Double Excitation Contribution (+/-): 0.1164 % / 0.7930 %
||T1||/||T2|| : 10.4385
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 | 17 | | 0.979091 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019622 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0917 %
Double Excitation Contribution (+/-): 8.2449 % / 72.6634 %
||T1||/||T2|| : 0.4858
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 | 34 | | 0.140172 |
| 6 1 | 1 1 | 1 | | -0.398265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.615239 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.235101 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.087388
Printed all double excitations greater than 0.179898
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= 0.490078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093867 2.554246
2 0.203889 5.548089
3 0.495270 13.476985
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= 0.495270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093485 2.543845
2 0.203538 5.538559
3 0.494880 13.466367
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= 0.494880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093513 2.544617
2 0.203564 5.539258
3 0.494913 13.467256
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.616918081830903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1766 % / 0.8086 %
||T1||/||T2|| : 10.0255
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 | 9 | | 0.984580 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027400 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.022483 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0894 %
Double Excitation Contribution (+/-): 0.1152 % / 0.7954 %
||T1||/||T2|| : 10.4314
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 | 17 | | 0.978894 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019794 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2497 %
Double Excitation Contribution (+/-): 7.6269 % / 70.1234 %
||T1||/||T2|| : 0.5349
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 | 34 | | 0.140949 |
| 6 1 | 1 1 | 1 | | -0.436880 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.596210 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.225814 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.519768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.094339
Printed all double excitations greater than 0.176352
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= 0.203564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109511 2.979949
2 0.218808 5.954080
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= 0.218808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108880 2.962762
2 0.218188 5.937206
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= 0.218188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108905 2.963455
2 0.218213 5.937874
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.893617780409812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1650 % / 0.8601 %
||T1||/||T2|| : 9.8261
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 | 9 | | 0.983633 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030625 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.1115 % / 0.8024 %
||T1||/||T2|| : 10.4125
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 | 17 | | 0.978146 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020195 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113067 3.076703
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112924 3.072806
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112928 3.072941
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 -108.998902160348607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9650 %
Double Excitation Contribution (+/-): 0.1619 % / 0.8731 %
||T1||/||T2|| : 9.7785
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 | 9 | | 0.983351 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031353 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020347
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.538405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1233660192 3.3569601470
2 0.2342347853 6.3738527378
3 0.4719939479 12.8436086615
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.988464639565450
@@ 7 2 -108.877595873484694
@@ 7 3 -108.639836710855946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1133 %
Double Excitation Contribution : 3.8867 %
||T1||/||T2|| : 4.9728
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 | 9 | | 0.976472 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.073058 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041803 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.040934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3260 %
Double Excitation Contribution : 3.6740 %
||T1||/||T2|| : 5.1204
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 | 20 | | 0.972910 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056780 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1459 %
Double Excitation Contribution : 64.8541 %
||T1||/||T2|| : 0.7362
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 | | -0.574509 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.250040 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602463 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.167180 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.118568
Printed all double excitations greater than 0.161064
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= 0.471994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129701 3.529348
2 0.240082 6.532958
3 0.476138 12.956378
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= 0.476138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129337 3.519442
2 0.239740 6.523669
3 0.475895 12.949756
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= 0.475895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129357 3.519994
2 0.239759 6.524188
3 0.475912 12.950230
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 -108.635918456586666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9688 %
Double Excitation Contribution : 4.0312 %
||T1||/||T2|| : 4.8792
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 | 9 | | 0.975658 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077387 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041377 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2973 %
Double Excitation Contribution : 3.7027 %
||T1||/||T2|| : 5.0998
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 | 20 | | 0.972584 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056981 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196262
Printed all double excitations greater than 0.038485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0639 %
Double Excitation Contribution : 63.9361 %
||T1||/||T2|| : 0.7510
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 | | -0.581655 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.245457 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597591 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.165601 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.120106
Printed all double excitations greater than 0.159920
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= 0.239759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145493 3.959062
2 0.255415 6.950198
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= 0.255415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144646 3.936008
2 0.254568 6.927158
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= 0.254568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144690 3.937210
2 0.254613 6.928363
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.857218003527819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5824 %
Double Excitation Contribution : 4.4176 %
||T1||/||T2|| : 4.6515
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 | 9 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045109 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087900 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2181 %
Double Excitation Contribution : 3.7819 %
||T1||/||T2|| : 5.0440
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 | 20 | | 0.971614 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057175 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.045054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196182
Printed all double excitations greater than 0.038894
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150156 4.085940
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149906 4.079154
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149917 4.079451
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.961913600824360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4498 %
Double Excitation Contribution : 4.5502 %
||T1||/||T2|| : 4.5801
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 | 9 | | 0.972589 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047188 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091227 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.046720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042663
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.554897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0886361890 2.4119133937
2 0.1991541465 5.4192599966
3 0.4900781607 13.3357051236
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.023194469774566
@@ 7 2 -108.912676512299797
@@ 7 3 -108.621752498073803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.1802 % / 0.7927 %
||T1||/||T2|| : 10.0887
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 | 9 | | 0.984848 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026279 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021756 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0906 %
Double Excitation Contribution (+/-): 0.1164 % / 0.7930 %
||T1||/||T2|| : 10.4385
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 | 20 | | 0.979091 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019622 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0917 %
Double Excitation Contribution (+/-): 8.2449 % / 72.6634 %
||T1||/||T2|| : 0.4858
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 | 34 | | 0.140172 |
| 7 1 | 1 1 | 1 | | -0.398265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.235101 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.615239 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.087388
Printed all double excitations greater than 0.179898
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= 0.490078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093867 2.554246
2 0.203889 5.548089
3 0.495270 13.476985
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= 0.495270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093485 2.543845
2 0.203538 5.538559
3 0.494880 13.466367
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= 0.494880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093513 2.544617
2 0.203564 5.539258
3 0.494913 13.467256
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.616918081830903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0149 %
Double Excitation Contribution (+/-): 0.1766 % / 0.8086 %
||T1||/||T2|| : 10.0255
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 | 9 | | 0.984580 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027400 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.022483 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0894 %
Double Excitation Contribution (+/-): 0.1152 % / 0.7954 %
||T1||/||T2|| : 10.4314
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 | 20 | | 0.978894 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019794 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2497 %
Double Excitation Contribution (+/-): 7.6269 % / 70.1234 %
||T1||/||T2|| : 0.5349
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 | 34 | | 0.140949 |
| 7 1 | 1 1 | 1 | | -0.436880 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.225814 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.596210 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.519768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.094339
Printed all double excitations greater than 0.176352
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= 0.203564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109511 2.979949
2 0.218808 5.954080
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= 0.218808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108880 2.962762
2 0.218188 5.937206
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= 0.218188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.108905 2.963455
2 0.218213 5.937874
Converged root to diff. -0.000025 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.893617780409812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9749 %
Double Excitation Contribution (+/-): 0.1650 % / 0.8601 %
||T1||/||T2|| : 9.8261
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 | 9 | | 0.983633 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030625 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.020249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0861 %
Double Excitation Contribution (+/-): 0.1115 % / 0.8024 %
||T1||/||T2|| : 10.4125
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 | 20 | | 0.978146 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020195 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.108905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113067 3.076703
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112924 3.072806
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112928 3.072941
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 -108.998902160348592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9650 %
Double Excitation Contribution (+/-): 0.1619 % / 0.8731 %
||T1||/||T2|| : 9.7785
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 | 9 | | 0.983351 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031353 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 0.791951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0021536795 -0.0586046003
2 0.0303874814 0.8268854325
3 0.7016223288 19.0921147594
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.113984338270654
@@ 8 2 -109.081443177336809
@@ 8 3 -108.410208329965386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8650 %
Double Excitation Contribution : 2.1350 %
||T1||/||T2|| : 6.7705
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 | 15 | | -0.698622 |
| 7 2 | 1 1 | 7 | | 0.698622 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006484 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005887 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006484 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005887 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008754 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008754 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012110 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.006364 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009841 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009841 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013483 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012056 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011633 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011633 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012056 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006064 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012110 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006064 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009841 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.006364 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009841 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013483 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006455 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006455 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014406 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023074 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009135 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008194 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023074 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008194 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007295 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007525 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008039 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006265 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006265 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006502 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007946 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024292 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007946 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008692 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006502 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024292 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008692 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008743 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014406 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009135 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023074 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008194 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023074 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008194 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008039 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007295 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007525 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006502 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007946 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006502 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006265 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008692 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007946 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006265 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024292 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024292 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008692 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008743 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012110 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.020801 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009841 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007527 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016037 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009897 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021919 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007717 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009841 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006312 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016460 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006308 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006636 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.025721 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013483 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010025 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007248 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007116 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.005893 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009556 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012110 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021919 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007717 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009841 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007527 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009897 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.020801 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009841 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.025721 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013483 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010025 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007248 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009556 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016460 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006308 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016037 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006312 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007116 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.005893 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.005845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7774 %
Double Excitation Contribution : 3.2226 %
||T1||/||T2|| : 5.4800
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 | 15 | | 0.695091 |
| 7 2 | 1 1 | 7 | | 0.695091 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073572 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196751
Printed all double excitations greater than 0.035903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5537 %
Double Excitation Contribution : 98.4463 %
||T1||/||T2|| : 0.1256
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 | 16 | | -0.067548 |
| 7 2 | 2 1 | 8 | | -0.067548 |
| 8 1 | 1 2 | 4 | | -0.069877 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.672986 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.672986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.024930
Printed all double excitations greater than 0.198440
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= 0.701622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.030036 0.817325
2 0.058988 1.605141
3 0.716933 19.508730
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= 0.716933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025369 0.690333
2 0.054811 1.491495
3 0.714587 19.444896
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= 0.714587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026102 0.710264
2 0.055467 1.509321
3 0.714950 19.454786
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= 0.714950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.025990 0.707218
2 0.055366 1.506587
3 0.714894 19.453255
Converged root to diff. 0.000056 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.396936669037842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9757 %
Double Excitation Contribution : 2.0243 %
||T1||/||T2|| : 6.9571
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 | 15 | | -0.698819 |
| 7 2 | 1 1 | 7 | | 0.698819 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006620 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005946 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006620 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005946 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008952 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008952 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012263 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009596 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009596 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013649 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012694 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012084 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012084 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012694 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006018 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012263 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006018 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009596 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009596 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013649 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006493 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006493 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014616 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023354 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006000 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009242 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008260 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023354 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008260 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007188 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007623 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005900 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007971 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006000 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.005942 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006702 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006702 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006563 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007935 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024572 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007935 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008765 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006563 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024572 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008765 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008840 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014616 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006000 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006000 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009242 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023354 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005900 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008260 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023354 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008260 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007971 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007188 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007623 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.005942 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006563 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007935 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006563 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006702 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008765 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007935 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006702 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024572 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024572 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008765 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008840 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012263 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014858 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009596 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007574 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016487 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009173 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014666 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009596 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006301 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017098 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006293 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006657 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005850 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023584 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013649 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010107 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007375 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.005748 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007129 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006031 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009671 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012263 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014666 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009596 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007574 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009173 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014858 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009596 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023584 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013649 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010107 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007375 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.005748 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009671 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005850 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017098 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006293 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016487 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006301 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007129 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006031 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.005691
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 : 96.8109 %
Double Excitation Contribution : 3.1891 %
||T1||/||T2|| : 5.5097
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 | 15 | | 0.695051 |
| 7 2 | 1 1 | 7 | | 0.695051 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074151 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196785
Printed all double excitations greater than 0.035716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8997 %
Double Excitation Contribution : 98.1003 %
||T1||/||T2|| : 0.1392
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 | 16 | | -0.078193 |
| 7 2 | 2 1 | 8 | | -0.078193 |
| 8 1 | 1 2 | 4 | | -0.071524 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.667725 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.667725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.027566
Printed all double excitations greater than 0.198091
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= 0.055366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119496 3.251662
2 0.141219 3.842767
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= 0.141219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113352 3.084469
2 0.135429 3.685202
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= 0.135429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113794 3.096504
2 0.135845 3.696520
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= 0.135845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113764 3.095677
2 0.135816 3.695740
Converged root to diff. 0.000029 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.976014700279578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6666 %
Double Excitation Contribution : 2.3334 %
||T1||/||T2|| : 6.4696
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 | 15 | | -0.696694 |
| 7 2 | 1 1 | 7 | | 0.696694 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007346 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007346 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010748 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008265 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010748 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008265 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009831 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009831 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012630 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025730 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009341 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008940 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021242 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012515 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008940 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014034 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013468 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013468 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012630 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021242 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012515 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008940 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025730 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009341 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008940 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014034 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006760 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006760 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015210 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024054 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006525 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009534 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008430 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024054 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008430 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006622 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007845 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.006116 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007518 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006525 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008595 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008137 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008137 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006723 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007808 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025251 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007808 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008957 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006723 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025251 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008957 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009095 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015210 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006525 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006525 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009534 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024054 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.006116 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008430 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024054 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008430 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007518 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006622 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007845 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008595 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006723 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007808 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006723 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008137 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008957 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007808 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008137 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025251 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025251 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008957 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009095 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012630 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009790 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008940 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007641 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017540 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009407 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006616 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008940 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006150 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018854 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006134 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006654 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014998 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014034 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010202 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007652 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007097 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006402 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010000 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012630 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009407 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006616 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008940 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007641 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009790 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008940 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014998 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014034 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010202 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007652 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010000 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018854 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006134 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017540 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006150 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007097 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006402 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.006110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2718 %
Double Excitation Contribution : 3.7282 %
||T1||/||T2|| : 5.0816
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 | 15 | | 0.692199 |
| 7 2 | 1 1 | 7 | | 0.692199 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073870 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196236
Printed all double excitations greater than 0.038617
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115411 3.140482
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115291 3.137241
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115300 3.137470
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.996530755121469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6526 %
Double Excitation Contribution : 2.3474 %
||T1||/||T2|| : 6.4499
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 | 15 | | -0.696618 |
| 7 2 | 1 1 | 7 | | 0.696618 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007365 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007365 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010852 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008310 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010852 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008310 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009849 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009849 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012634 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026147 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009511 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008930 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021579 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012669 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008930 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014036 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014819 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013490 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013490 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014819 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012634 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021579 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012669 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008930 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026147 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009511 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008930 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014036 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006767 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006767 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015218 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024061 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006533 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009538 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008432 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024061 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008432 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006605 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007847 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007503 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006533 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008648 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008162 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008162 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006725 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007804 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025257 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007804 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008960 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006725 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025257 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008960 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009097 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015218 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006533 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006533 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009538 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024061 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008432 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024061 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008432 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007503 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006605 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007847 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008648 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006725 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007804 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006725 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008162 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008960 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007804 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008162 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025257 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025257 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008960 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009097 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012634 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009949 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008930 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007640 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017551 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009838 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006791 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008930 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006145 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018880 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006129 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006652 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014826 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014036 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010199 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007653 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007094 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006408 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010004 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012634 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009838 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006791 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008930 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007640 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009949 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008930 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014826 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014036 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010199 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007653 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010004 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018880 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006129 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017551 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006145 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007094 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006408 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.006128
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 0.718119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0223903641 0.6092728009
2 0.0545704700 1.4849380245
3 0.5937789085 16.1575460154
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.089440294642898
@@ 8 2 -109.057260188814183
@@ 8 3 -108.518051750256447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4143 %
Double Excitation Contribution (+/-): 0.1131 % / 0.4726 %
||T1||/||T2|| : 13.0283
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 | 15 | | 0.702219 |
| 7 2 | 1 1 | 7 | | 0.702219 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003849 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003174 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003849 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003174 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006499 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004316 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006499 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004316 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005603 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008090 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003423 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003423 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003129 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003129 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008079 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008090 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003176 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003739 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003739 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007598 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012401 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003428 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004673 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004278 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003343 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003484 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.006971 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003309 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003931 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003764 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003836 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003366 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004806 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003788 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.010009 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012562 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003162 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003205 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003421 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012745 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004140 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004010 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004703 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003257 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005814 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004063 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004473 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004628 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007598 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003343 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003484 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004673 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.006971 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012401 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004278 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003836 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003309 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003931 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003764 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003428 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004806 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003366 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003421 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004010 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003257 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003788 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004063 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.010009 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012562 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003205 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004140 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005814 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004703 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012745 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004473 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003162 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004628 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005931 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006410 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009830 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003932 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005208 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003815 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004993 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008968 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003175 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008754 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007142 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004317 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003942 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003078 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003687 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003290 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003249 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005134 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005931 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006410 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008079 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003176 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004993 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003932 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003815 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009830 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008754 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007142 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004317 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003942 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003078 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003249 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005134 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008968 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003175 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005208 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003687 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.003061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9759 %
Double Excitation Contribution (+/-): 0.1269 % / 0.8972 %
||T1||/||T2|| : 9.8309
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 | 15 | | -0.701755 |
| 7 2 | 1 1 | 7 | | 0.701755 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038774 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7656 %
Double Excitation Contribution (+/-): 0.8018 % / 97.4325 %
||T1||/||T2|| : 0.1341
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 | 23 | | 0.028332 |
| 8 1 | 1 2 | 4 | | -0.121387 |
| 8 1 | 3 2 | 6 | | -0.028465 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681684 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.026575
Printed all double excitations greater than 0.198226
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= 0.593779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.041164 1.120133
2 0.072876 1.983044
3 0.603146 16.412447
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= 0.603146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039999 1.088425
2 0.071723 1.951686
3 0.602489 16.394560
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= 0.602489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040077 1.090561
2 0.071801 1.953808
3 0.602534 16.395797
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.509296191131739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4153 %
Double Excitation Contribution (+/-): 0.1066 % / 0.4780 %
||T1||/||T2|| : 13.0399
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 | 15 | | 0.701951 |
| 7 2 | 1 1 | 7 | | 0.701951 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003957 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003161 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003957 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003161 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007161 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004624 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007161 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004624 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005715 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005715 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009814 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003380 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003560 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007184 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007184 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003560 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003125 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003125 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007403 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009814 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003380 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003785 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003785 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007660 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003526 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004699 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004293 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003378 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003509 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007009 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003252 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003963 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003784 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003244 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003369 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005007 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003930 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008942 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012782 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003208 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003443 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012794 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004158 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003999 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004737 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003272 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005840 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004077 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004489 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004668 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007660 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003378 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003509 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004699 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007009 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004293 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003252 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003963 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003784 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003526 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003244 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005007 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003369 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003443 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003999 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003272 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003930 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004077 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008942 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012782 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004158 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005840 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004737 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012794 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004489 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003208 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004668 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005965 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006452 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007988 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003938 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005287 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003572 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009056 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003148 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007737 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007179 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004308 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005330 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003969 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003095 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003686 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003317 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005168 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005965 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006452 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007403 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003938 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003572 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007988 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007737 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007179 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004308 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005330 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003969 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003095 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005168 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009056 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003148 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005287 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003686 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9726 %
Double Excitation Contribution (+/-): 0.1205 % / 0.9069 %
||T1||/||T2|| : 9.8152
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 | 15 | | -0.701507 |
| 7 2 | 1 1 | 7 | | 0.701507 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038530 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8343 %
Double Excitation Contribution (+/-): 0.8032 % / 97.3626 %
||T1||/||T2|| : 0.1367
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 | 23 | | 0.029368 |
| 8 1 | 1 2 | 4 | | -0.123618 |
| 8 1 | 3 2 | 6 | | -0.028720 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680971 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.027087
Printed all double excitations greater than 0.198157
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= 0.071801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077872 2.118998
2 0.110243 2.999877
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= 0.110243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076244 2.074715
2 0.108533 2.953338
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= 0.108533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076317 2.076690
2 0.108609 2.955390
Converged root to diff. -0.000075 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.003222079133451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3978 %
Double Excitation Contribution (+/-): 0.0945 % / 0.5078 %
||T1||/||T2|| : 12.8471
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 | 15 | | 0.701163 |
| 7 2 | 1 1 | 7 | | 0.701163 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004268 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004268 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008634 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005296 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008634 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005296 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005981 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005981 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004714 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003304 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013096 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004941 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003829 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007334 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007334 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003829 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003124 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003124 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005853 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013096 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004941 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004714 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003304 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003918 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003918 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007772 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012502 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003696 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004741 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003531 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007064 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004018 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003657 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003860 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003386 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005430 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004201 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006472 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013064 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003268 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003482 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012809 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004185 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003953 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004795 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004738 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007772 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003531 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004741 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007064 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012502 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003657 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004018 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003696 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003860 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005430 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003386 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003482 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003953 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004201 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006472 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013064 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004185 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004795 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012809 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003268 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004738 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006014 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006505 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004200 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005362 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004267 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009087 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005418 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007218 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004247 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005293 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003975 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003130 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003667 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003337 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005230 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006014 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006505 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005853 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004267 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004200 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005418 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007218 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004247 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005293 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003975 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003130 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005230 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009087 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005362 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003667 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9586 %
Double Excitation Contribution (+/-): 0.1085 % / 0.9329 %
||T1||/||T2|| : 9.7482
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 | 15 | | -0.700808 |
| 7 2 | 1 1 | 7 | | 0.700808 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.037275 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.037275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020410
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.076317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077688 2.113988
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.077688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077632 2.112483
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.034198341890459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3967 %
Double Excitation Contribution (+/-): 0.0941 % / 0.5092 %
||T1||/||T2|| : 12.8362
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 | 15 | | 0.701126 |
| 7 2 | 1 1 | 7 | | 0.701126 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004279 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004279 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008689 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005324 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008689 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005324 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005989 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005989 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004845 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003370 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013207 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004998 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003834 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007331 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007331 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003834 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003123 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003123 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005794 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013207 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004998 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004845 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003370 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003923 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003923 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007775 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012500 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003700 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004743 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003529 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007066 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004020 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003654 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003886 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003387 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005445 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004207 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006381 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013058 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003266 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003483 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012807 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003950 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004797 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003297 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004741 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007775 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003529 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004743 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007066 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012500 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004020 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003700 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003886 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005445 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003387 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003483 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003950 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003297 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004207 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006381 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013058 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004797 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012807 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003266 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004741 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006015 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006506 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004051 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004417 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004863 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009079 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005338 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007219 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004244 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003972 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003133 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003665 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003334 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003254 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005232 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006015 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006506 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005794 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004417 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004863 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004051 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005338 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007219 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004244 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003972 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003133 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003254 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005232 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009079 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003665 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003107
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5143731614
Total MP2 energy: -109.2053352827
Total CC2 energy: -109.2763909265
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5683708 | 15.46615 | 124742.961 | 78.27 |
| ^1Ag | 2 | 0.6245222 | 16.99411 | 137066.777 | 80.41 |
| ^1Ag | 3 | 0.6509171 | 17.71235 | 142859.787 | 61.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5209872 | 14.17678 | 114343.473 | 93.96 |
| ^3Ag | 2 | 0.6156438 | 16.75252 | 135118.198 | 96.32 |
| ^3Ag | 3 | 0.6782183 | 18.45526 | 148851.711 | 77.38 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4527183 | 12.31909 | 99360.181 | 72.58 |
| ^1B3u | 2 | 0.6690400 | 18.20550 | 146837.308 | 93.09 |
| ^1B3u | 3 | 0.7294682 | 19.84984 | 160099.766 | 81.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4054795 | 11.03366 | 88992.472 | 93.47 |
| ^3B3u | 2 | 0.6483917 | 17.64363 | 142305.519 | 97.78 |
| ^3B3u | 3 | 0.7076195 | 19.25531 | 155304.530 | 89.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4527192 | 12.31912 | 99360.380 | 72.58 |
| ^1B2u | 2 | 0.6690396 | 18.20549 | 146837.225 | 93.09 |
| ^1B2u | 3 | 0.7294668 | 19.84980 | 160099.453 | 81.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4054843 | 11.03379 | 88993.514 | 93.47 |
| ^3B2u | 2 | 0.6483903 | 17.64360 | 142305.216 | 97.78 |
| ^3B2u | 3 | 0.7076209 | 19.25534 | 155304.838 | 89.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6724856 | 18.29927 | 147593.538 | 35.80 |
| ^1B1g | 2 | 0.6811931 | 18.53621 | 149504.594 | 35.56 |
| ^1B1g | 3 | 0.7788895 | 21.19466 | 170946.492 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6800966 | 18.50637 | 149263.954 | 68.13 |
| ^3B1g | 2 | 0.6812826 | 18.53864 | 149524.236 | 71.31 |
| ^3B1g | 3 | 0.7793201 | 21.20638 | 171040.997 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3032703 | 8.25240 | 66560.136 | 96.51 |
| ^1B1u | 2 | 0.3459974 | 9.41507 | 75937.657 | 95.16 |
| ^1B1u | 3 | 0.4473239 | 12.17230 | 98176.238 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1732304 | 4.71384 | 38019.680 | 99.21 |
| ^3B1u | 2 | 0.2251523 | 6.12670 | 49415.211 | 99.17 |
| ^3B1u | 3 | 0.3235414 | 8.80401 | 71009.123 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 |
| ^1B2g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 |
| ^1B2g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 |
| ^3B2g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 |
| ^3B2g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 |
| ^1B3g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 |
| ^1B3g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 |
| ^3B3g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 |
| ^3B3g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2704689 | 7.35983 | 59361.060 | 97.14 |
| ^1Au | 2 | 0.3032705 | 8.25241 | 66560.179 | 96.51 |
| ^1Au | 3 | 0.8736556 | 23.77338 | 191745.230 | 88.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2251505 | 6.12666 | 49414.814 | 99.17 |
| ^3Au | 2 | 0.2664268 | 7.24984 | 58473.928 | 98.92 |
| ^3Au | 3 | 0.8712682 | 23.70841 | 191221.264 | 96.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7080201720
2 ^1Ag -108.6518687330
3 ^1Ag -108.6254738386
1 ^3Ag -108.7554037268
2 ^3Ag -108.6607471101
3 ^3Ag -108.5981726227
1 ^1B3u -108.8236726259
2 ^1B3u -108.6073509188
3 ^1B3u -108.5469227098
1 ^3B3u -108.8709113841
2 ^3B3u -108.6279992693
3 ^3B3u -108.5687714165
1 ^1B2u -108.8236717211
2 ^1B2u -108.6073512971
3 ^1B2u -108.5469241363
1 ^3B2u -108.8709066394
2 ^3B2u -108.6280006468
3 ^3B2u -108.5687700133
1 ^1B1g -108.6039052797
2 ^1B1g -108.5951978671
3 ^1B1g -108.4975013917
1 ^3B1g -108.5962943068
2 ^3B1g -108.5951083707
3 ^3B1g -108.4970707952
1 ^1B1u -108.9731206290
2 ^1B1u -108.9303935008
3 ^1B1u -108.8290670661
1 ^3B1u -109.1031605144
2 ^3B1u -109.0512386581
3 ^3B1u -108.9528495523
1 ^1B2g -109.0171750216
2 ^1B2g -108.8677644718
3 ^1B2g -108.6450696038
1 ^3B2g -109.0521622015
2 ^3B2g -108.9110830491
3 ^3B2g -108.6553636297
1 ^1B3g -109.0171750216
2 ^1B3g -108.8677644718
3 ^1B3g -108.6450696038
1 ^3B3g -109.0521622015
2 ^3B3g -108.9110830491
3 ^3B3g -108.6553636297
1 ^1Au -109.0059220327
2 ^1Au -108.9731204349
3 ^1Au -108.4027353695
1 ^3Au -109.0512404675
2 ^3Au -109.0099641037
3 ^3Au -108.4051227304
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.2763909265
Total CCSD energy: -109.0420935118
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2106320 | 5.73159 | 46228.386 | 0.92 |
| ^1Ag | 2 | 0.2767457 | 7.53063 | 60738.671 | 0.02 |
| ^1Ag | 3 | 0.3402728 | 9.25929 | 74681.255 | 4.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3731525 | 10.15400 | 81897.515 | 4.96 |
| ^3Ag | 2 | 0.4045161 | 11.00744 | 88781.025 | 4.51 |
| ^3Ag | 3 | 0.5205243 | 14.16419 | 114241.871 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3215973 | 8.75111 | 70582.442 | 12.21 |
| ^1B3u | 2 | 0.3583400 | 9.75093 | 78646.543 | 0.03 |
| ^1B3u | 3 | 0.4110954 | 11.18648 | 90225.015 | 4.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 |
| ^3B3u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 |
| ^3B3u | 3 | 0.3793695 | 10.32317 | 83261.988 | 35.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3215973 | 8.75111 | 70582.458 | 12.21 |
| ^1B2u | 2 | 0.3583400 | 9.75093 | 78646.541 | 0.03 |
| ^1B2u | 3 | 0.4110954 | 11.18647 | 90225.008 | 4.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 |
| ^3B2u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 |
| ^3B2u | 3 | 0.3447422 | 9.38091 | 75662.175 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2767457 | 7.53063 | 60738.659 | 0.02 |
| ^1B1g | 2 | 0.3402713 | 9.25925 | 74680.920 | 2.45 |
| ^1B1g | 3 | 0.3541663 | 9.63735 | 77730.507 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2110041 | 5.74171 | 46310.039 | 0.17 |
| ^3B1g | 2 | 0.2725195 | 7.41563 | 59811.106 | 0.57 |
| ^3B1g | 3 | 0.3680737 | 10.01580 | 80782.846 | 5.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1799422 | 4.89648 | 39492.754 | 94.38 |
| ^1B1u | 2 | 0.2563525 | 6.97571 | 56262.862 | 94.73 |
| ^1B1u | 3 | 0.5576786 | 15.17521 | 122396.298 | 89.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0022393 | 0.06093 | 491.471 | 99.45 |
| ^3B1u | 2 | 0.0906113 | 2.46566 | 19886.882 | 99.30 |
| ^3B1u | 3 | 0.2302221 | 6.26466 | 50527.915 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 |
| ^1B2g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 |
| ^1B2g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 |
| ^3B2g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 |
| ^3B2g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 |
| ^1B3g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 |
| ^1B3g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 |
| ^3B3g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 |
| ^3B3g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1560344 | 4.24591 | 34245.591 | 96.18 |
| ^1Au | 2 | 0.1799422 | 4.89648 | 39492.754 | 94.38 |
| ^1Au | 3 | 0.7919508 | 21.55008 | 173813.109 | 73.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0906115 | 2.46567 | 19886.935 | 99.30 |
| ^3Au | 2 | 0.1328863 | 3.61602 | 29165.169 | 98.86 |
| ^3Au | 3 | 0.7181192 | 19.54102 | 157608.937 | 3.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8314614855
2 ^1Ag -108.7653477630
3 ^1Ag -108.7018206737
1 ^3Ag -108.6689409714
2 ^3Ag -108.6375773919
3 ^3Ag -108.5215692446
1 ^1B3u -108.7204962396
2 ^1B3u -108.6837534936
3 ^1B3u -108.6309980937
1 ^3B3u -108.7646890058
2 ^3B3u -108.7050335054
3 ^3B3u -108.6627239786
1 ^1B2u -108.7204961662
2 ^1B2u -108.6837535033
3 ^1B2u -108.6309981240
1 ^3B2u -108.7646890081
2 ^3B2u -108.7050335044
3 ^3B2u -108.6973512736
1 ^1B1g -108.7653478163
2 ^1B1g -108.7018222010
3 ^1B1g -108.6879272590
1 ^3B1g -108.8310894487
2 ^3B1g -108.7695740593
3 ^3B1g -108.6740197800
1 ^1B1u -108.8621512810
2 ^1B1u -108.7857410489
3 ^1B1u -108.4844149371
1 ^3B1u -109.0398542048
2 ^3B1u -108.9514822084
3 ^3B1u -108.8118713895
1 ^1B2g -108.8678124305
2 ^1B2g -108.7539011260
3 ^1B2g -108.5036885676
1 ^3B2g -108.9149305534
2 ^3B2g -108.8028553870
3 ^3B2g -108.4871965098
1 ^1B3g -108.8678124305
2 ^1B3g -108.7539011260
3 ^1B3g -108.5036885676
1 ^3B3g -108.9149305534
2 ^3B3g -108.8028553870
3 ^3B3g -108.4871965098
1 ^1Au -108.8860591151
2 ^1Au -108.8621512842
3 ^1Au -108.2501427066
1 ^3Au -108.9514819669
2 ^3Au -108.9092072237
3 ^3Au -108.3239743501
Total SCF energy: -108.5143731614
Total RSTAR energy: -109.0420935118
Total CC3 energy: -109.1118306588
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1584491 | 4.31162 | 34775.548 | 0.72 |
| ^1Ag | 2 | 0.2337861 | 6.36164 | 51310.107 | 0.02 |
| ^1Ag | 3 | 0.2826603 | 7.69158 | 62036.755 | 1.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1626571 | 4.42612 | 35699.107 | 0.19 |
| ^3Ag | 2 | 0.2928357 | 7.96846 | 64269.998 | 3.45 |
| ^3Ag | 3 | 0.3372487 | 9.17700 | 74017.526 | 3.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 |
| ^1B3u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 |
| ^1B3u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 |
| ^3B3u | 2 | 0.2646583 | 7.20172 | 58085.774 | 11.72 |
| ^3B3u | 3 | 0.2822446 | 7.68027 | 61945.529 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 |
| ^1B2u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 |
| ^1B2u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 |
| ^3B2u | 2 | 0.2646584 | 7.20172 | 58085.797 | 11.72 |
| ^3B2u | 3 | 0.2822443 | 7.68026 | 61945.461 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2337858 | 6.36164 | 51310.062 | 0.02 |
| ^1B1g | 2 | 0.2826583 | 7.69152 | 62036.332 | 0.86 |
| ^1B1g | 3 | 0.2967215 | 8.07420 | 65122.848 | 0.46 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1626562 | 4.42610 | 35698.905 | 0.19 |
| ^3B1g | 2 | 0.2145391 | 5.83791 | 47085.884 | 0.52 |
| ^3B1g | 3 | 0.3152522 | 8.57845 | 69189.868 | 2.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1358144 | 3.69570 | 29807.820 | 96.27 |
| ^1B1u | 2 | 0.1498872 | 4.07864 | 32896.432 | 96.55 |
| ^1B1u | 3 | 0.3748429 | 10.19999 | 82268.509 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0183200 | 0.49851 | 4020.786 | 99.38 |
| ^3B1u | 2 | 0.0776375 | 2.11262 | 17039.454 | 99.40 |
| ^3B1u | 3 | 0.2180416 | 5.93321 | 47854.591 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 |
| ^1B2g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 |
| ^1B2g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 |
| ^3B2g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 |
| ^3B2g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 |
| ^1B3g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 |
| ^1B3g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 |
| ^3B3g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 |
| ^3B3g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1152999 | 3.13747 | 25305.404 | 97.65 |
| ^1Au | 2 | 0.1358160 | 3.69574 | 29808.157 | 96.27 |
| ^1Au | 3 | 0.7148940 | 19.45326 | 156901.093 | 1.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0776323 | 2.11248 | 17038.324 | 99.40 |
| ^3Au | 2 | 0.1086086 | 2.95539 | 23836.828 | 98.96 |
| ^3Au | 3 | 0.6025345 | 16.39580 | 132241.029 | 1.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9533816000
2 ^1Ag -108.8780446059
3 ^1Ag -108.8291704016
1 ^3Ag -108.9491735563
2 ^3Ag -108.8189949991
3 ^3Ag -108.7745819918
1 ^1B3u -108.8600820431
2 ^1B3u -108.8173104053
3 ^1B3u -108.7719428593
1 ^3B3u -108.9070735488
2 ^3B3u -108.8471723972
3 ^3B3u -108.8295860581
1 ^1B2u -108.8600820431
2 ^1B2u -108.8173104053
3 ^1B2u -108.7719428593
1 ^3B2u -108.9070735501
2 ^3B2u -108.8471722919
3 ^3B2u -108.8295863664
1 ^1B1g -108.8780448135
2 ^1B1g -108.8291723301
3 ^1B1g -108.8151091273
1 ^3B1g -108.9491744798
2 ^3B1g -108.8972915854
3 ^3B1g -108.7965784195
1 ^1B1u -108.9760162344
2 ^1B1u -108.9619434858
3 ^1B1u -108.7369877476
1 ^3B1u -109.0935106099
2 ^3B1u -109.0341931945
3 ^3B1u -108.8937890968
1 ^1B2g -108.9619136008
2 ^1B2g -108.8572180035
3 ^1B2g -108.6359184566
1 ^3B2g -108.9989021603
2 ^3B2g -108.8936177804
3 ^3B2g -108.6169180818
1 ^1B3g -108.9619136008
2 ^1B3g -108.8572180035
3 ^1B3g -108.6359184566
1 ^3B3g -108.9989021603
2 ^3B3g -108.8936177804
3 ^3B3g -108.6169180818
1 ^1Au -108.9965307551
2 ^1Au -108.9760147003
3 ^1Au -108.3969366690
1 ^3Au -109.0341983419
2 ^3Au -109.0032220791
3 ^3Au -108.5092961911
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9899.514 2176.154
Date and time (Linux) : Wed Oct 9 10:10:48 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 45 minutes 0 seconds
Total wall time used in DALTON: 36 minutes 16 seconds
Date and time (Linux) : Wed Oct 9 10:10:48 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink