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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 09:25:14 2019
Host name : nazare090.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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.00000000 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 1.0000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
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: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.842520 0.000000 1.000000 0.000000
IC 7.842520 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64440.89 MHz ( 2.149517 cm-1)
@ Nuclear repulsion energy : 24.500000000000 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 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
-15.710764 -1.377456 -0.467665
Huckel EHT eigenvalues for symmetry : 2
-0.656200
Huckel EHT eigenvalues for symmetry : 3
-0.656200
Huckel EHT eigenvalues for symmetry : 5
-15.698929 -0.810175 -0.212611
Huckel EHT eigenvalues for symmetry : 6
-0.361200
Huckel EHT eigenvalues for symmetry : 7
-0.361200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:25:14 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -108.610148846 3.10D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006777
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.970644246 6.30D-01 -3.60D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.993149
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.985848318 1.18D-01 -1.52D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000109
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.986920180 2.52D-02 -1.07D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999456
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.986979833 3.47D-03 -5.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999649
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.986981089 2.97D-04 -1.26D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999636
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.986981095 2.69D-05 -6.05D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999639
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.986981095 4.30D-06 -7.58D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999639
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.986981095 5.34D-07 -2.16D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.986981095481 5.34D-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 -15.66860740 -1.49961353 -0.63665253 0.40509851 0.53522729
1.04573267 1.58276594 2.02943754 3.02772386 3.84316231
4.53056967 4.77984336 5.69643766 7.37847394 8.83656990
11.64199529
2 B3u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
4.02748543 5.41959981 5.52492624
3 B2u -0.63036869 0.52079656 1.36545603 2.58351988 3.93765154
4.02748543 5.41959981 5.52492624
4 B1g 1.04573267 3.84316231 4.77984336
5 B1u -15.66409231 -0.76527181 0.41930354 0.73930838 1.13561779
1.52737383 1.88924042 2.36397251 4.55912485 4.91382431
5.09430571 5.40049578 6.31202719 11.10954755 12.12822854
24.63832930
6 B2g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
4.77541090 6.23050637 7.03936253
7 B3g 0.18000472 0.71571446 1.93742371 3.19659652 4.47974528
4.77541090 6.23050637 7.03936253
8 Au 1.52737383 4.91382431 5.40049578
E(LUMO) : 0.18000472 au (symmetry 7)
- E(HOMO) : -0.63036869 au (symmetry 2)
------------------------------------------
gap : 0.81037341 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.986981095481
@ Nuclear repulsion: 24.500000000000
@ Electronic energy: -133.486981095481
@ Final gradient norm: 0.000000533979
Date and time (Linux) : Wed Oct 9 09:25:14 2019
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7040 -0.0296 0.0125 0.0362 0.0495 -0.0000 -0.2279
2 N :s -0.0088 0.5989 0.2673 -0.1687 0.1458 -0.0000 -1.2652
3 N :s 0.0044 -0.0039 -0.0155 -0.5494 0.0535 0.0000 0.8254
4 N :s 0.0000 -0.1321 0.1997 2.1616 0.1072 0.0000 -1.3373
5 N :pz -0.0057 -0.3779 0.7108 -0.1474 -0.0811 -0.0000 0.2854
6 N :pz 0.0039 0.0802 -0.0707 -0.0796 -0.8269 0.0000 -0.8694
7 N :pz 0.0020 0.1067 -0.0936 -0.1084 1.3965 0.0000 0.8682
8 N :dxx 0.0006 -0.0041 0.0030 -0.0582 -0.0085 0.0032 0.1028
9 N :dyy 0.0006 -0.0041 0.0030 -0.0582 -0.0085 -0.0032 0.1028
10 N :dzz 0.0011 0.0143 -0.0134 -0.0706 0.0349 -0.0000 0.1182
11 N :dxx 0.0015 -0.0073 -0.0045 -0.4085 0.0509 -0.3009 0.8459
12 N :dyy 0.0015 -0.0073 -0.0045 -0.4085 0.0509 0.3009 0.8459
13 N :dzz 0.0011 0.0065 -0.0162 -0.4477 -0.0384 0.0000 0.1603
14 N :fxxz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 0.0019 0.0348
15 N :fyyz -0.0002 -0.0007 -0.0003 -0.0022 0.0538 -0.0019 0.0348
16 N :fzzz -0.0001 -0.0046 0.0029 0.0067 0.0665 -0.0000 0.0695
Orbital 8 9 10 11 12 13
1 N :s 0.5394 0.2396 0.0000 -0.3067 0.0000 0.4727
2 N :s 2.4546 0.9983 -0.0000 -1.1511 0.0000 1.4859
3 N :s -0.3680 0.1688 0.0000 0.7069 -0.0000 -0.7510
4 N :s 0.0044 -0.7214 -0.0000 -0.1844 -0.0000 -0.0249
5 N :pz 1.0848 -2.2765 -0.0000 0.2851 -0.0000 0.1330
6 N :pz -1.8891 3.7168 0.0000 -1.2490 0.0000 -4.1199
7 N :pz 0.4654 0.5441 0.0000 0.5123 0.0000 0.4631
8 N :dxx -0.0690 -0.0121 0.0990 -0.1160 -0.3991 -0.0738
9 N :dyy -0.0690 -0.0121 -0.0990 -0.1160 0.3991 -0.0738
10 N :dzz -0.0374 -0.0070 -0.0000 0.5811 0.0000 -0.1082
11 N :dxx -0.2451 0.1787 -0.0992 0.4540 0.1651 -0.2612
12 N :dyy -0.2451 0.1787 0.0992 0.4540 -0.1651 -0.2612
13 N :dzz -0.9272 -0.4159 0.0000 -0.2052 -0.0000 -0.1336
14 N :fxxz 0.1083 -0.1751 -0.2931 0.1230 -0.0896 0.6002
15 N :fyyz 0.1083 -0.1751 0.2931 0.1230 0.0896 0.6002
16 N :fzzz 0.1505 -0.3519 -0.0000 0.1908 -0.0000 0.6762
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6381 -0.0735 0.0442 -3.0576 -0.0000 -0.6006 -0.3532
2 N :px -0.0223 -1.0223 0.5397 4.7115 0.0000 0.3803 3.4280
3 N :px -0.0425 0.8133 -0.1640 0.4104 -0.0000 0.2028 -0.2774
4 N :dxz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
5 N :dxz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
6 N :fxxx -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
7 N :fxyy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
8 N :fxzz 0.0065 0.0699 -0.0203 -0.3780 -0.0000 0.2235 -0.6821
Orbital 8
1 N :px 0.8955
2 N :px -3.2734
4 N :dxz -0.4439
5 N :dxz 0.2777
6 N :fxxx 0.5538
7 N :fxyy 0.5538
8 N :fxzz 0.0992
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6381 -0.0735 0.0442 -3.0576 0.0000 -0.6006 -0.3532
2 N :py -0.0223 -1.0223 0.5397 4.7115 -0.0000 0.3803 3.4280
3 N :py -0.0425 0.8133 -0.1640 0.4104 0.0000 0.2028 -0.2774
4 N :dyz -0.0214 0.0167 0.0027 0.0352 -0.0000 -0.5489 -0.4856
5 N :dyz -0.0382 0.0527 0.6615 0.0403 0.0000 0.3395 0.2948
6 N :fxxy -0.0001 0.0731 -0.0284 -0.3300 0.4106 -0.0436 -0.4575
7 N :fyyy -0.0001 0.0731 -0.0284 -0.3300 -0.1369 -0.0436 -0.4575
8 N :fyzz 0.0065 0.0699 -0.0203 -0.3780 0.0000 0.2235 -0.6821
Orbital 8
1 N :py 0.8955
2 N :py -3.2734
4 N :dyz -0.4439
5 N :dyz 0.2777
6 N :fxxy 0.5538
7 N :fyyy 0.5538
8 N :fyzz 0.0992
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0065 -0.1981 0.7982
2 N :dxy 0.6017 0.1985 -0.3302
3 N :fxyz -0.0038 0.5862 0.1792
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7045 0.0017 -0.0432 -0.0166 0.0481 -0.0000 0.1151
2 N :s -0.0090 0.6391 -0.4465 0.0326 -0.2993 -0.0000 0.8657
3 N :s 0.0036 0.0062 -0.1663 0.9297 -0.2378 -0.0000 -1.5717
4 N :s -0.0024 0.0296 -5.1194 -15.6836 8.9163 0.0000 6.5351
5 N :pz -0.0046 0.3359 -0.0128 0.2171 0.6560 0.0000 0.7932
6 N :pz 0.0048 -0.0246 0.1181 0.8617 -0.5064 -0.0000 0.5398
7 N :pz 0.0022 -0.0240 3.2233 5.0921 -3.7559 -0.0000 -1.4285
8 N :dxx 0.0005 0.0022 -0.0239 0.0931 -0.0355 0.0110 -0.1731
9 N :dyy 0.0005 0.0022 -0.0239 0.0931 -0.0355 -0.0110 -0.1731
10 N :dzz 0.0013 -0.0012 -0.0110 0.0589 0.0232 0.0000 -0.1363
11 N :dxx 0.0014 0.0063 -0.0584 0.7958 -0.3996 -0.4622 -1.1614
12 N :dyy 0.0014 0.0063 -0.0584 0.7958 -0.3996 0.4622 -1.1614
13 N :dzz 0.0013 -0.0007 -0.2884 0.4477 0.3476 -0.0000 -1.5480
14 N :fxxz -0.0001 0.0012 0.0131 -0.0340 0.0024 0.0048 0.0354
15 N :fyyz -0.0001 0.0012 0.0131 -0.0340 0.0024 -0.0048 0.0354
16 N :fzzz -0.0004 0.0013 0.0243 0.0145 -0.0448 0.0000 0.0311
Orbital 8 9 10 11 12
1 N :s 0.3786 -0.0767 0.0000 -0.0440 -0.0000
2 N :s 1.9799 0.0954 0.0000 -0.1332 -0.0000
3 N :s -0.3799 1.7933 -0.0000 0.0913 0.0000
4 N :s 8.4128 0.0455 0.0000 2.0843 -0.0000
5 N :pz -1.2745 1.2923 0.0000 -1.3576 0.0000
6 N :pz -0.0173 -3.1480 -0.0000 1.0204 -0.0000
7 N :pz -2.8348 -1.2508 -0.0000 -0.2515 0.0000
8 N :dxx -0.0304 0.2575 0.4106 0.0887 0.0982
9 N :dyy -0.0304 0.2575 -0.4106 0.0887 -0.0982
10 N :dzz -0.0779 0.2075 -0.0000 0.0250 0.0000
11 N :dxx -0.8158 0.4996 -0.3024 -0.2733 0.1297
12 N :dyy -0.8158 0.4996 0.3024 -0.2733 -0.1297
13 N :dzz 0.2768 1.6888 -0.0000 0.0471 -0.0000
14 N :fxxz -0.0769 -0.0813 0.1106 0.3052 -0.4781
15 N :fyyz -0.0769 -0.0813 -0.1106 0.3052 0.4781
16 N :fzzz -0.0607 -0.2724 -0.0000 -0.2514 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6585 0.3245 -0.6624 -3.2758 -0.0000 -0.3884 -2.2025
2 N :px -0.1301 0.9062 -0.1443 5.5383 0.0000 0.4095 7.9939
3 N :px 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
4 N :dxz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
5 N :dxz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
6 N :fxxx 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
7 N :fxyy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
8 N :fxzz 0.0128 -0.0939 -0.1371 -0.3961 -0.0000 0.6429 -0.6593
Orbital 8
1 N :px 0.6648
2 N :px -2.1223
3 N :px -0.4351
4 N :dxz 0.8380
5 N :dxz 1.2374
6 N :fxxx 0.1980
7 N :fxyy 0.1980
8 N :fxzz -0.7813
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6585 0.3245 -0.6624 -3.2758 0.0000 -0.3884 -2.2025
2 N :py -0.1301 0.9062 -0.1443 5.5383 -0.0000 0.4095 7.9939
3 N :py 0.5751 -1.7724 -0.9211 0.4746 0.0000 0.8551 0.0430
4 N :dyz 0.0136 -0.0061 -0.0207 0.0057 0.0000 0.4944 0.2399
5 N :dyz -0.0087 0.2523 1.8089 -0.8052 -0.0000 -1.5471 -1.1024
6 N :fxxy 0.0112 -0.0580 -0.0252 -0.3031 0.4596 0.0543 -0.9048
7 N :fyyy 0.0112 -0.0580 -0.0252 -0.3031 -0.1532 0.0543 -0.9048
8 N :fyzz 0.0128 -0.0939 -0.1371 -0.3961 0.0000 0.6429 -0.6593
Orbital 8
1 N :py 0.6648
2 N :py -2.1223
3 N :py -0.4351
4 N :dyz 0.8380
5 N :dyz 1.2374
6 N :fxxy 0.1980
7 N :fyyy 0.1980
8 N :fyzz -0.7813
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0220 -0.8212 -0.1964
2 N :dxy 0.9244 0.6048 -0.2593
3 N :fxyz -0.0096 -0.2212 0.9562
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:25:14 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6686
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6641
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 : -109.3526164315627369
Iter. 1: Coupled cluster CC2 energy : -109.3524085867485098
Iter. 2: Coupled cluster CC2 energy : -109.3574900171888942
Iter. 3: Coupled cluster CC2 energy : -109.3582590775477854
Iter. 4: Coupled cluster CC2 energy : -109.3581939556200098
Iter. 5: Coupled cluster CC2 energy : -109.3581935401959271
Iter. 6: Coupled cluster CC2 energy : -109.3581954215162142
Iter. 7: Coupled cluster CC2 energy : -109.3581953691270030
Iter. 8: Coupled cluster CC2 energy : -109.3581953056152400
Iter. 9: Coupled cluster CC2 energy : -109.3581953023718825
CC2 energy converged to within 0.10D-07 is -109.358195302372
Final 2-norm of the CC vector function: 3.38152504D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total MP2 energy: -109.3526164316
Total CC2 energy: -109.3581953024
+--------------------------------------------+
! 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. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6779466559 18.4478669269
2 0.7883463560 21.4519955826
3 0.8140437784 22.1512580172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.680248646494761
@@ 1 2 -108.569848946411568
@@ 1 3 -108.544151523992582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8243 %
Double Excitation Contribution : 5.1757 %
||T1||/||T2|| : 4.2803
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 | | 0.964026 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.098402 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.098402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5652 %
Double Excitation Contribution : 3.4348 %
||T1||/||T2|| : 5.3023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.743302 |
| 2 2 | 1 1 | 27 | | -0.346488 |
| 3 3 | 1 1 | 34 | | -0.346488 |
| 5 5 | 1 1 | 41 | | 0.408128 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037721 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.043733 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.058915 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.058915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0036 %
Double Excitation Contribution : 7.9964 %
||T1||/||T2|| : 3.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.501380 |
| 5 5 | 1 1 | 41 | | 0.805320 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.122990 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.122990 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.081670 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.081670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.191837
Printed all double excitations greater than 0.056556
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6300844448 17.1454699126
2 0.7452569748 20.2794738763
3 0.7892130394 21.4755792398
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.728110857555990
@@ 1 2 -108.612938327576998
@@ 1 3 -108.568982262928785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5375 %
Double Excitation Contribution (+/-): 0.4995 % / 0.9630 %
||T1||/||T2|| : 8.2082
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 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.032415 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.032415 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044173 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.3044 % / 0.7115 %
||T1||/||T2|| : 9.8706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.742202 |
| 5 5 | 1 1 | 41 | | -0.604706 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.023362 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.023362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9131 %
Double Excitation Contribution (+/-): 0.4032 % / 0.6837 %
||T1||/||T2|| : 9.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.390605 |
| 2 2 | 1 1 | 27 | | 0.628883 |
| 3 3 | 1 1 | 34 | | 0.628883 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022321 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.023282 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.023282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020851
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5315020186 14.4629056352
2 0.7317733057 19.9125645763
3 0.7561280201 20.5752900681
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.826693283820475
@@ 2 2 -108.626421996659346
@@ 2 3 -108.602067282226187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3526 %
Double Excitation Contribution : 6.6474 %
||T1||/||T2|| : 3.7475
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 | | 0.951386 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142906 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.113612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0324 %
Double Excitation Contribution : 2.9676 %
||T1||/||T2|| : 5.7181
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 | | 0.975871 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.070489 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050736 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.035641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0769 %
Double Excitation Contribution : 4.9231 %
||T1||/||T2|| : 4.3946
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 | | 0.963396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.045779 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090074 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.089671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044376
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4338570854 11.8058518439
2 0.7029971940 19.1295267439
3 0.7511077926 20.4386827281
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.924338216940612
@@ 2 2 -108.655198108391161
@@ 2 3 -108.607087509750272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.3634 % / 1.0448 %
||T1||/||T2|| : 8.3674
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 | | 0.971903 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.037128 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.037067 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.050751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.3131 % / 0.6309 %
||T1||/||T2|| : 10.2435
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 | | 0.908471 |
| 2 1 | 1 2 | 8 | | 0.383288 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019986 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.022963 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.023885 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.019443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4400 %
Double Excitation Contribution (+/-): 0.4353 % / 1.1247 %
||T1||/||T2|| : 7.9438
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 | | -0.381287 |
| 2 1 | 1 2 | 8 | | 0.910062 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.026647 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.030633 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.040271 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.041526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5315020186 14.4629056352
2 0.7317733057 19.9125645763
3 0.7561280201 20.5752900681
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.826693283820475
@@ 3 2 -108.626421996659332
@@ 3 3 -108.602067282226187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3526 %
Double Excitation Contribution : 6.6474 %
||T1||/||T2|| : 3.7475
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 | | 0.951386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.113612 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193238
Printed all double excitations greater than 0.051565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0324 %
Double Excitation Contribution : 2.9676 %
||T1||/||T2|| : 5.7181
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 | | 0.975871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.070489 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050736 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.035641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0769 %
Double Excitation Contribution : 4.9231 %
||T1||/||T2|| : 4.3946
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 | | 0.963396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.053711 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.045779 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.089671 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044376
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4338570854 11.8058518439
2 0.7029971940 19.1295267439
3 0.7511077926 20.4386827281
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.924338216940612
@@ 3 2 -108.655198108391147
@@ 3 3 -108.607087509750258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.3634 % / 1.0448 %
||T1||/||T2|| : 8.3674
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 | | 0.971903 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.050751 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.037128 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.3131 % / 0.6309 %
||T1||/||T2|| : 10.2435
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 | | 0.908471 |
| 3 1 | 1 2 | 8 | | 0.383288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019986 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.022963 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.023885 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.019443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4400 %
Double Excitation Contribution (+/-): 0.4353 % / 1.1247 %
||T1||/||T2|| : 7.9438
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 | | -0.381287 |
| 3 1 | 1 2 | 8 | | 0.910062 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.026647 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.030633 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.041526 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.040271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024980
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.8215588087 22.3557523953
2 0.8260206976 22.4771665671
3 1.2074729137 32.8570093776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.536636493647777
@@ 4 2 -108.532174604796566
@@ 4 3 -108.150722388680933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8890 %
Double Excitation Contribution : 3.1110 %
||T1||/||T2|| : 5.5807
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 | | 0.695037 |
| 3 2 | 1 1 | 7 | | 0.695049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037357 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035464 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.035464 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.037357 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.040167 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.040166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1238 %
Double Excitation Contribution : 2.8762 %
||T1||/||T2|| : 5.8110
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 | | 0.695906 |
| 3 2 | 1 1 | 7 | | -0.695904 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.035949 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197103
Printed all double excitations greater than 0.033919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8654 %
Double Excitation Contribution : 5.1346 %
||T1||/||T2|| : 4.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.973472 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.091238 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.045517 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.045517 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.085840 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.085840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045320
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
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 0.8084494280 21.9990279995
2 0.8267757077 22.4977114372
3 1.1990428308 32.6276151541
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.549745874376868
@@ 4 2 -108.531419594689552
@@ 4 3 -108.159152471534810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1870 %
Double Excitation Contribution (+/-): 0.1796 % / 0.6334 %
||T1||/||T2|| : 11.0456
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 | | 0.702983 |
| 3 2 | 1 1 | 7 | | 0.702992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.004184 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.004183 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006600 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004311 |
| 4 2 2 1 | 1 2 1 2 | 15 9 | (-) 319 | -0.003677 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005173 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007789 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003644 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004900 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009878 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004238 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008747 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005173 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007789 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003644 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004310 |
| 3 1 1 2 | 2 4 2 1 | 9 18 | (-) 655 | 0.003677 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006600 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005241 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008396 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.010467 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008395 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005242 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007515 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012091 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004901 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009879 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008746 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004239 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007516 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.012094 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.005049 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004257 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004888 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004256 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005388 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.014990 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.003923 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004044 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003659 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014038 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004418 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.008530 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009089 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010542 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.003884 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.004659 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006864 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004034 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.006892 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010081 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004209 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.004492 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004443 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003842 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004417 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.008529 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009089 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010541 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003659 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.005049 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004258 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.003883 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.004659 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.006892 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010081 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004209 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.004493 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004443 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003842 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.003922 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004044 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004889 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004256 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005388 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014037 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004034 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.014989 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006863 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.003622 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003701 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004990 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008834 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.003622 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003701 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003828 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004243 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004990 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008835 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004242 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003828 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004154 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004154 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.007527 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010580 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.006068 |
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | 0.004386 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.014483 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005533 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004104 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.004591 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017908 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006434 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.006163 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | (-) 4658 | -0.003903 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | 0.005330 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | -0.005220 |
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.004086 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004119 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.007528 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.006067 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004105 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.006163 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | (-) 5122 | -0.003902 |
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.004386 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.010580 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.017907 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006435 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.004589 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.005331 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.005220 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.014483 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005533 |
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.004086 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.003607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0788 %
Double Excitation Contribution (+/-): 0.1856 % / 0.7356 %
||T1||/||T2|| : 10.3709
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 | | 0.702892 |
| 3 2 | 1 1 | 7 | | -0.702884 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.020368 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.020367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5914 %
Double Excitation Contribution (+/-): 0.4179 % / 0.9907 %
||T1||/||T2|| : 8.3662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.990054 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | 0.031852 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | 0.031852 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | 0.042465 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | 0.042465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023737
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 37
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 0.4313720782 11.7382313570
2 0.6128109633 16.6754345708
3 0.6951417536 18.9157693383
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.926823224184901
@@ 5 2 -108.745384339058205
@@ 5 3 -108.663053548744884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8428 %
Double Excitation Contribution : 2.1572 %
||T1||/||T2|| : 6.7347
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 | | 0.689063 |
| 7 3 | 1 1 | 37 | | -0.689063 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.032053 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.032053 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034008 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2585 %
Double Excitation Contribution : 2.7415 %
||T1||/||T2|| : 5.9562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.308666 |
| 6 2 | 1 1 | 29 | | 0.644540 |
| 7 3 | 1 1 | 37 | | 0.644540 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033245 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6954 %
Double Excitation Contribution : 5.3046 %
||T1||/||T2|| : 4.2251
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 | | 0.962639 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.061788 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047283 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.094856 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.094856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046063
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 37
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 0.3327142561 9.0536154551
2 0.3741769064 10.1818715623
3 0.6635943403 18.0573205544
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.025481046265142
@@ 5 2 -108.984018395979660
@@ 5 3 -108.694600962036901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5245 %
Double Excitation Contribution (+/-): 0.1497 % / 0.3258 %
||T1||/||T2|| : 14.4674
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 | | 0.683858 |
| 7 3 | 1 1 | 37 | | 0.683858 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003246 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003246 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.002811 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004148 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004148 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002811 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.004426 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003845 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009729 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004709 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003881 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.002974 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003290 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004895 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003519 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004871 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003525 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004472 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.002896 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003496 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011823 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003416 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003519 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.002896 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003496 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004871 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003525 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004472 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003238 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.002791 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002966 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009729 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010205 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004709 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003881 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008339 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003532 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003290 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004523 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003384 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011823 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004426 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003845 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003416 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004895 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.002974 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003639 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004020 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003639 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004020 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003735 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002953 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003863 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002788 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005687 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005687 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008755 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003089 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008755 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003089 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002893 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004356 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003044 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003184 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003308 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003264 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005420 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003600 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008610 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003005 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005347 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004184 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006894 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008610 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007697 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002909 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003600 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003927 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003015 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003735 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002953 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003863 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002788 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008755 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005687 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003089 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008755 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003089 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004356 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003044 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002893 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003184 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005687 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008610 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003600 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003308 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005420 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007697 |
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | 0.002909 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003600 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003005 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005347 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004184 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006894 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008610 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003264 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003927 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003015 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003519 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003519 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010205 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008339 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003532 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004523 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003384 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003238 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.002791 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.002758
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.1225 % / 0.3788 %
||T1||/||T2|| : 14.0882
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 | | -0.688371 |
| 7 3 | 1 1 | 37 | | 0.688371 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003059 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003059 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.002922 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004405 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004405 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.002922 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.004519 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003891 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012181 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.003920 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003703 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009979 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004037 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005058 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004647 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002867 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003768 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003696 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003100 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004537 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003879 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004538 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003107 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004095 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012128 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003568 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003123 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003587 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003696 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003107 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004095 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003100 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004537 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003879 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004538 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003768 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003123 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003587 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008912 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.006003 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012181 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004277 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009979 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003723 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004037 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005058 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.003920 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012128 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.004519 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003891 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003568 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004647 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003703 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002867 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003156 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003915 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003156 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003915 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003802 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002992 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003900 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002855 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005429 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008763 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003102 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004484 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002996 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004525 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003184 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003235 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002863 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003449 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003223 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005552 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003648 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003536 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005049 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008273 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.002998 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006106 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002865 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004265 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007412 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003756 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003864 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003073 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003802 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002992 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003900 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002855 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004484 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002863 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005429 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008763 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003102 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004525 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003184 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002996 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003235 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003756 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003449 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005552 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002985 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005049 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003648 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003536 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.002998 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006106 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004265 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007412 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008273 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002865 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | -0.003223 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003864 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003073 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004468 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004500 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.002920 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003688 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004078 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004582 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004468 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004500 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.002920 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008912 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006003 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004277 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003723 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003688 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004078 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6234 %
Double Excitation Contribution (+/-): 0.4510 % / 0.9257 %
||T1||/||T2|| : 8.4641
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 | | 0.954117 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.041756 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.041756 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.028552 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.028552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023466
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728345613 10.1453444933
2 0.7840012583 21.3337594620
3 0.8652670823 23.5451150214
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.985360741109915
@@ 6 2 -108.574194044024807
@@ 6 3 -108.492928220045172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5025 %
Double Excitation Contribution : 4.4975 %
||T1||/||T2|| : 4.6081
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 | | 0.961023 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.109901 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution : 3.4876 %
||T1||/||T2|| : 5.2605
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 | | 0.975759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.043988 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047818 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056961 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.051744 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058424 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.056356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9963 %
Double Excitation Contribution : 6.0037 %
||T1||/||T2|| : 3.9568
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 | | 0.961207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.105656 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105087 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.055987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049005
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236875065 8.8079851020
2 0.7674979439 20.8846814311
3 0.8544150759 23.2498169063
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.034507795921684
@@ 6 2 -108.590697358496570
@@ 6 3 -108.503780226426272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.3274 % / 0.7925 %
||T1||/||T2|| : 9.3966
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 | | 0.975170 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031178 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042449 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9490 %
Double Excitation Contribution (+/-): 0.3036 % / 0.7473 %
||T1||/||T2|| : 9.7031
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 | | 0.966426 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.021242 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028456 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024955 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027291 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3324 %
Double Excitation Contribution (+/-): 0.4609 % / 1.2068 %
||T1||/||T2|| : 7.6789
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 | | 0.939088 |
| 6 1 | 2 2 | 10 | | -0.254525 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.033652 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.047030 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.038005 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.045617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728345613 10.1453444933
2 0.7840012583 21.3337594620
3 0.8652670823 23.5451150214
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.985360741109915
@@ 7 2 -108.574194044024793
@@ 7 3 -108.492928220045172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5025 %
Double Excitation Contribution : 4.4975 %
||T1||/||T2|| : 4.6081
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 | | 0.961023 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | 0.049777 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087778 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.109901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution : 3.4876 %
||T1||/||T2|| : 5.2605
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 | | 0.975759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047818 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.043988 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.056356 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.051744 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056961 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9963 %
Double Excitation Contribution : 6.0037 %
||T1||/||T2|| : 3.9568
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 | | 0.961207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105087 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.055987 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.105656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049005
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236875065 8.8079851020
2 0.7674979439 20.8846814311
3 0.8544150759 23.2498169063
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.034507795921684
@@ 7 2 -108.590697358496556
@@ 7 3 -108.503780226426258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.3274 % / 0.7925 %
||T1||/||T2|| : 9.3966
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 | | 0.975170 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031048 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042449 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9490 %
Double Excitation Contribution (+/-): 0.3036 % / 0.7473 %
||T1||/||T2|| : 9.7031
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 | | 0.966426 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.021242 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027291 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024131 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024955 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3324 %
Double Excitation Contribution (+/-): 0.4609 % / 1.2068 %
||T1||/||T2|| : 7.6789
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 | | 0.939088 |
| 7 1 | 2 2 | 10 | | -0.254525 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.038005 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.045617 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.033652 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.047030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4119070090 11.2085598818
2 0.4313718306 11.7382246204
3 0.9997753938 27.2052723634
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.946288293330497
@@ 8 2 -108.926823471750922
@@ 8 3 -108.358419908607047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1854 %
Double Excitation Contribution : 1.8146 %
||T1||/||T2|| : 7.3557
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 | | 0.687763 |
| 7 2 | 1 1 | 7 | | -0.687753 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006041 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006042 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.005922 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.005922 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.009113 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.005969 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.014193 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.016408 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | -0.005907 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007408 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008959 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009806 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.021296 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007302 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007408 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005580 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008959 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.009311 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010438 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007491 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.005593 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.009262 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008701 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.005812 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.009262 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008701 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.005812 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010437 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007491 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.005593 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007971 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.009113 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.005969 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009802 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.021296 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007302 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007407 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005580 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.014196 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.016409 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | 0.005907 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007407 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.009311 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006356 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007970 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006355 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007762 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.006149 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.005735 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008083 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005825 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018453 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.011973 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006334 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018453 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006334 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009453 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006683 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.006683 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011974 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.005601 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.005601 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005528 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.017817 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010059 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.010059 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007241 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.005528 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.017817 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.007241 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.007989 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007762 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.006149 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.005735 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008082 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005825 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.011973 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011973 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018453 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006334 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018453 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006334 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009453 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006684 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.006683 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.010058 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005528 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.005528 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.005601 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007241 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.005601 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010058 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.017817 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.017818 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.007241 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.007990 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.009113 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012677 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011863 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007407 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.012823 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.008722 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008287 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.006975 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007407 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.005512 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.013999 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.005969 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.005564 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007539 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009311 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009403 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009532 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005719 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009757 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005782 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.005888 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.009113 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008285 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.006976 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007408 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.008721 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.005969 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012675 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011863 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007407 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.005563 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007540 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009311 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009404 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009532 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005720 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009758 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005782 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.005889 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.013999 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.012824 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.005513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.005388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8428 %
Double Excitation Contribution : 2.1572 %
||T1||/||T2|| : 6.7348
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 | | 0.689062 |
| 7 2 | 1 1 | 7 | | 0.689064 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034001 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7116 %
Double Excitation Contribution : 4.2884 %
||T1||/||T2|| : 4.7243
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 | | 0.681194 |
| 7 2 | 2 1 | 8 | | 0.681017 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044506 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.053501 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.053492 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.044513 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041803 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.047755 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.047766 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.041815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041417
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3741774031 10.1818850773
2 0.4107876395 11.1781002872
3 0.9879272256 26.8828673081
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.984017899312803
@@ 8 2 -108.947407662869395
@@ 8 3 -108.370268076740885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.1225 % / 0.3788 %
||T1||/||T2|| : 14.0881
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 | | 0.688359 |
| 7 2 | 1 1 | 7 | | 0.688383 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003060 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003060 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.002922 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.002922 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003696 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006043 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007585 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.003144 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004406 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007246 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009116 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003345 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | (-) 662 | 0.002839 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004406 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003559 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003525 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004999 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004080 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | 0.002887 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004999 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003723 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004080 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.002887 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003559 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003525 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003915 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003696 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008910 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007248 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.006004 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009116 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004277 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003344 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | (-) 839 | 0.002839 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006041 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007585 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.003144 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003156 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003915 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003156 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003803 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002992 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003900 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002854 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008764 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002862 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003101 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004484 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002996 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004526 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003185 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003236 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005429 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003449 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.002997 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006105 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002865 |
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | -0.003224 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005553 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008273 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005050 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003757 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004079 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004266 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007413 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003648 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003535 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003864 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003073 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003803 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002992 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003900 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002855 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005429 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004484 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008764 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003102 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004526 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003185 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002996 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003236 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002863 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003449 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005553 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002986 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005050 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003648 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.002997 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006105 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004266 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007413 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003757 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004079 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008273 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003535 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002865 |
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | -0.003223 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003864 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003073 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004469 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004501 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007149 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004267 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004680 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003105 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004093 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003811 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003395 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003688 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006721 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.002921 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003703 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004583 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003100 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004537 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003879 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004537 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004647 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002868 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004469 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004501 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008909 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003812 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.006003 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003395 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004277 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003687 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003106 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004094 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.002921 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007149 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004267 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003703 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004583 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003101 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004537 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003880 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004538 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004648 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002868 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006722 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003724 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3325 %
Double Excitation Contribution (+/-): 0.1520 % / 0.5155 %
||T1||/||T2|| : 12.1986
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 | | -0.691681 |
| 7 2 | 1 1 | 7 | | 0.691705 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.016659 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.016659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.2520 % / 0.9364 %
||T1||/||T2|| : 9.1185
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 | | 0.686107 |
| 7 2 | 2 1 | 8 | | 0.686160 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022281 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
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 : -109.3581953023718825
Iter. 1: Coupled cluster CCSD energy : -109.3430872128622440
Iter. 2: Coupled cluster CCSD energy : -109.3515047930757191
Iter. 3: Coupled cluster CCSD energy : -109.3530749930759924
Iter. 4: Coupled cluster CCSD energy : -109.3535024828894535
Iter. 5: Coupled cluster CCSD energy : -109.3535661519829887
Iter. 6: Coupled cluster CCSD energy : -109.3535766211681732
Iter. 7: Coupled cluster CCSD energy : -109.3535790206559000
Iter. 8: Coupled cluster CCSD energy : -109.3535791358397944
Iter. 9: Coupled cluster CCSD energy : -109.3535791088578577
Iter. 10: Coupled cluster CCSD energy : -109.3535791106293544
CCSD energy converged to within 0.10D-07 is -109.353579110629
Final 2-norm of the CC vector function: 4.89840046D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3581953024
Total CCSD energy: -109.3535791106
+--------------------------------------------+
! 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6816063189 18.5474514244
2 0.7773350456 21.1523625844
3 0.8267885995 22.4980622423
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.671972791696959
@@ 1 2 -108.576244065075315
@@ 1 3 -108.526790511095896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7147 %
Double Excitation Contribution : 6.2853 %
||T1||/||T2|| : 3.8614
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 | | 0.957528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.050862 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.053408 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.053408 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.094854 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.094854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.193613
Printed all double excitations greater than 0.050141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3665 %
Double Excitation Contribution : 10.6335 %
||T1||/||T2|| : 2.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.623015 |
| 2 2 | 1 1 | 27 | | -0.362058 |
| 3 3 | 1 1 | 34 | | -0.362058 |
| 5 5 | 1 1 | 41 | | 0.487971 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.082426 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.069692 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.082426 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | -0.069692 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.146611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.189068
Printed all double excitations greater than 0.065218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7923 %
Double Excitation Contribution : 21.2077 %
||T1||/||T2|| : 1.9275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.652917 |
| 5 5 | 1 1 | 41 | | 0.593928 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.108921 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.108921 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.116344 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.116344 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.092277 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.092277 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.237145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.177530
Printed all double excitations greater than 0.092104
--------------------------
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 0.6325083776 17.2114284779
2 0.7424467351 20.2030033647
3 0.7786542274 21.1882593478
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.721070733065204
@@ 1 2 -108.611132375512980
@@ 1 3 -108.574924883254383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5278 %
Double Excitation Contribution (+/-): 0.3396 % / 1.1326 %
||T1||/||T2|| : 8.1809
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 | | 0.956974 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.043911 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.043911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6275 %
Double Excitation Contribution (+/-): 0.2212 % / 1.1512 %
||T1||/||T2|| : 8.4772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.737361 |
| 5 5 | 1 1 | 41 | | -0.597249 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026105 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026105 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.025266 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.025266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7743 %
Double Excitation Contribution (+/-): 0.3837 % / 0.8420 %
||T1||/||T2|| : 8.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.255114 |
| 2 2 | 1 1 | 27 | | 0.668974 |
| 3 3 | 1 1 | 34 | | 0.668974 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025006 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.022385 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.022385 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022143
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5187614317 14.1162166326
2 0.7217074415 19.6386584788
3 0.7564374447 20.5837099379
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.834817678880214
@@ 2 2 -108.631871669093357
@@ 2 3 -108.597141665951625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6174 %
Double Excitation Contribution : 12.3826 %
||T1||/||T2|| : 2.6600
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 | | 0.920177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233970 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131256 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.100629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.187208
Printed all double excitations greater than 0.070378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8706 %
Double Excitation Contribution : 4.1294 %
||T1||/||T2|| : 4.8184
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 | | 0.975569 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071297 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048386 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1930 %
Double Excitation Contribution : 6.8070 %
||T1||/||T2|| : 3.7001
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 | | 0.958268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071999 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.059117 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.083570 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.087024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193073
Printed all double excitations greater than 0.052181
*******************************************************************************
--------------------------
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 0.4287907830 11.6679907407
2 0.6951307875 18.9154709344
3 0.7441067310 20.2481741512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.924788327672346
@@ 2 2 -108.658448323143546
@@ 2 3 -108.609472379602479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1686 %
Double Excitation Contribution (+/-): 0.2377 % / 1.5937 %
||T1||/||T2|| : 7.3214
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 | | 0.968602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.038181 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.031729 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.068990 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.034222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9254 %
Double Excitation Contribution (+/-): 0.2585 % / 0.8162 %
||T1||/||T2|| : 9.5946
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 | | 0.943851 |
| 2 1 | 1 2 | 8 | | 0.281415 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023737 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7559 %
Double Excitation Contribution (+/-): 0.3714 % / 2.8727 %
||T1||/||T2|| : 5.4612
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 | | -0.263920 |
| 2 1 | 1 2 | 8 | | 0.940349 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083546 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.038539 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.039097 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042627 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.057206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036023
*******************************************************************************
--------------------------
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 0.5187614317 14.1162166326
2 0.7217074415 19.6386584788
3 0.7564374447 20.5837099379
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.834817678880214
@@ 3 2 -108.631871669093357
@@ 3 3 -108.597141665951597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6174 %
Double Excitation Contribution : 12.3826 %
||T1||/||T2|| : 2.6600
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 | | 0.920177 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131256 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233970 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.100629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.187208
Printed all double excitations greater than 0.070378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8706 %
Double Excitation Contribution : 4.1294 %
||T1||/||T2|| : 4.8184
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 | | 0.975569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071297 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048386 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1930 %
Double Excitation Contribution : 6.8070 %
||T1||/||T2|| : 3.7001
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 | | 0.958268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.065972 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071999 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.059117 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.087024 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.083570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193073
Printed all double excitations greater than 0.052181
*******************************************************************************
--------------------------
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 0.4287907830 11.6679907407
2 0.6951307875 18.9154709344
3 0.7441067310 20.2481741512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.924788327672346
@@ 3 2 -108.658448323143546
@@ 3 3 -108.609472379602451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1686 %
Double Excitation Contribution (+/-): 0.2377 % / 1.5937 %
||T1||/||T2|| : 7.3214
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 | | 0.968602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.068990 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.038181 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.031729 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.034222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198160
Printed all double excitations greater than 0.027066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9254 %
Double Excitation Contribution (+/-): 0.2585 % / 0.8162 %
||T1||/||T2|| : 9.5946
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 | | 0.943851 |
| 3 1 | 1 2 | 8 | | 0.281415 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023737 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7559 %
Double Excitation Contribution (+/-): 0.3714 % / 2.8727 %
||T1||/||T2|| : 5.4612
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 | | -0.263920 |
| 3 1 | 1 2 | 8 | | 0.940349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.083546 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.038539 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042627 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.039097 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.057206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036023
*******************************************************************************
--------------------------
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 0.8019425420 21.8219666243
2 0.8089140994 22.0116723506
3 0.8522480522 23.1908491914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.551636568643147
@@ 4 2 -108.544665011265892
@@ 4 3 -108.501331058399472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2139 %
Double Excitation Contribution : 7.7861 %
||T1||/||T2|| : 3.4414
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 | | 0.677739 |
| 3 2 | 1 1 | 7 | | 0.677739 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.087127 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.062230 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.066416 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.087127 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.066416 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.062230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192056
Printed all double excitations greater than 0.055807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1257 %
Double Excitation Contribution : 5.8743 %
||T1||/||T2|| : 4.0029
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 | | 0.684924 |
| 3 2 | 1 1 | 7 | | -0.684924 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.055804 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.049020 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.055804 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.055804 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.055804 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.049020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194037
Printed all double excitations greater than 0.048474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2416 %
Double Excitation Contribution : 98.7584 %
||T1||/||T2|| : 0.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.099536 |
| 8 5 | 1 1 | 21 | | -0.035314 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.410945 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.864863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.022286
Printed all double excitations greater than 0.198755
*******************************************************************************
--------------------------
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 0.7919808743 21.5508958588
2 0.8072647283 21.9667906810
3 0.8317902675 22.6341645498
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.561598236282393
@@ 4 2 -108.546314382325335
@@ 4 3 -108.521788843176466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4870 %
Double Excitation Contribution (+/-): 0.1904 % / 2.3226 %
||T1||/||T2|| : 6.2284
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 | | 0.696830 |
| 3 2 | 1 1 | 7 | | 0.696830 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.070398 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035609 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.070398 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5591 %
Double Excitation Contribution (+/-): 0.2212 % / 2.2197 %
||T1||/||T2|| : 6.3220
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 | | 0.697254 |
| 3 2 | 1 1 | 7 | | -0.697254 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.066131 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.036521 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.066131 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.031247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7018 %
Double Excitation Contribution (+/-): 0.1068 % / 85.1913 %
||T1||/||T2|| : 0.4152
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 | | 0.269974 |
| 3 2 | 1 1 | 7 | | 0.269974 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.440543 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.430105 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.440543 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.430105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.076686
Printed all double excitations greater than 0.184714
*******************************************************************************
--------------------------
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 0.4178487180 11.3702420059
2 0.6115846828 16.6420657817
3 0.7028264838 19.1248814846
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.935730392673349
@@ 5 2 -108.741994427787120
@@ 5 3 -108.650752626792240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5005 %
Double Excitation Contribution : 3.4995 %
||T1||/||T2|| : 5.2512
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 | | 0.683650 |
| 7 3 | 1 1 | 37 | | -0.683650 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040650 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040650 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.059926 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.039526 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.059926 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.039526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2515 %
Double Excitation Contribution : 3.7485 %
||T1||/||T2|| : 5.0673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.325647 |
| 6 2 | 1 1 | 29 | | 0.633897 |
| 7 3 | 1 1 | 37 | | 0.633897 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052052 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040014 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052052 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.040014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196216
Printed all double excitations greater than 0.038722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1616 %
Double Excitation Contribution : 5.8384 %
||T1||/||T2|| : 4.0159
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 | | 0.952107 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057176 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.070516 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055916 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.085479 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.085479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194074
Printed all double excitations greater than 0.048326
*******************************************************************************
--------------------------
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 0.3164048512 8.6098139714
2 0.3620829914 9.8527793939
3 0.6652929153 18.1035411300
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.037174259447497
@@ 5 2 -108.991496119264283
@@ 5 3 -108.688286195344361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4263 %
Double Excitation Contribution (+/-): 0.1482 % / 0.4256 %
||T1||/||T2|| : 13.1641
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 | | 0.682970 |
| 7 3 | 1 1 | 37 | | 0.682970 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003505 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003505 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004292 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004292 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007645 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003886 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005648 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003174 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003157 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003663 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003191 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003431 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005942 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003686 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004819 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010533 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003060 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003663 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003191 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003431 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005942 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003686 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004819 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003060 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003302 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007645 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010611 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007986 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003577 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004314 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003329 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010533 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005648 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003886 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003174 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003157 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003811 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003811 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003906 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003441 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003102 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004407 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003181 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003289 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007914 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007914 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010430 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003434 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010430 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003434 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003289 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005113 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004003 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004488 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004944 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003262 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005364 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004114 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010891 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009190 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003139 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004407 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.003751 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009317 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003267 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003162 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010891 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003162 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007688 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004114 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005166 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003906 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003441 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003102 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004407 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003181 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010430 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003289 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004944 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007914 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003434 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003289 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010430 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003434 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005113 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004003 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004488 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007914 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010891 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003162 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004114 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003262 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005364 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007688 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004114 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009190 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003751 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009317 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003267 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010891 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003162 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003139 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004407 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005166 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003663 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003663 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010611 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007986 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003577 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004314 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003329 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.003030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3849 %
Double Excitation Contribution (+/-): 0.1007 % / 0.5144 %
||T1||/||T2|| : 12.7114
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 | | -0.687466 |
| 7 3 | 1 1 | 37 | | 0.687466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003495 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003495 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004394 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004394 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.003570 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013977 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003383 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004352 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004616 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010952 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004557 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005194 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005319 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003490 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003401 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004255 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003620 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003371 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005753 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003921 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004612 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004092 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003313 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010441 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003139 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003186 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003412 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003620 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004092 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003313 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003371 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005753 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003921 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004612 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003139 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004255 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003186 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003412 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005366 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.003570 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004133 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013977 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003383 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010952 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004557 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005194 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004352 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010441 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005319 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004616 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003490 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003401 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003294 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004013 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003294 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004013 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004036 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003491 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003232 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004370 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003323 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003364 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007830 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010684 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003497 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004763 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005032 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004181 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004653 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004995 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003255 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005279 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003691 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004079 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006086 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010717 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003347 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009699 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003223 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004521 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.003883 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009602 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003292 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003235 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003984 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005091 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004036 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003491 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003232 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004370 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003323 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004763 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004995 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007830 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003364 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010684 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003497 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005032 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004181 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004653 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003235 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003984 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003255 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005279 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006086 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003691 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003347 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004079 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009699 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.003883 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009602 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003292 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010717 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003223 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005091 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004622 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006077 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003354 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.004690 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004789 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004955 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004177 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006787 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003352 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004622 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006077 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003354 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.004690 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005366 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004789 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004133 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003352 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004955 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004177 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.003137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5210 %
Double Excitation Contribution (+/-): 0.2717 % / 1.2073 %
||T1||/||T2|| : 8.1617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.235724 |
| 5 1 | 1 2 | 15 | | 0.932507 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037732 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037732 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.026215 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.026215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024323
*******************************************************************************
--------------------------
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 0.3712458824 10.1021143431
2 0.7734040664 21.0453952011
3 0.8640717045 23.5125871362
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.982333228201668
@@ 6 2 -108.580175044200317
@@ 6 3 -108.489507406125469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2268 %
Double Excitation Contribution : 5.7732 %
||T1||/||T2|| : 4.0400
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 | | 0.954021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.139539 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087620 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8761 %
Double Excitation Contribution : 5.1239 %
||T1||/||T2|| : 4.3031
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 | | 0.965841 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.047250 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.048261 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.050786 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045327 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069319 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047662 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8657 %
Double Excitation Contribution : 9.1343 %
||T1||/||T2|| : 3.1540
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 | | 0.919884 |
| 6 1 | 2 2 | 10 | | -0.210409 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098241 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106742 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.095137 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063239 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.068713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060446
*******************************************************************************
--------------------------
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 0.3206400121 8.7250585614
2 0.7578810311 20.6229919241
3 0.8454081178 23.0047251074
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.032939098564356
@@ 6 2 -108.595698079479632
@@ 6 3 -108.508170992837748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7514 %
Double Excitation Contribution (+/-): 0.2375 % / 1.0110 %
||T1||/||T2|| : 8.8933
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 | | 0.973194 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029932 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049843 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5930 %
Double Excitation Contribution (+/-): 0.2512 % / 1.1558 %
||T1||/||T2|| : 8.3709
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 | | 0.969096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.024526 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025672 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025778 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.029613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8501 %
Double Excitation Contribution (+/-): 0.2261 % / 2.9238 %
||T1||/||T2|| : 5.5450
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 | | 0.901556 |
| 6 1 | 2 2 | 10 | | -0.357986 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.067275 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048254 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.042072 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.039695 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.058795 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.043284 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.047702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035496
*******************************************************************************
--------------------------
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 0.3712458824 10.1021143431
2 0.7734040664 21.0453952011
3 0.8640717045 23.5125871362
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.982333228201668
@@ 7 2 -108.580175044200317
@@ 7 3 -108.489507406125455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2268 %
Double Excitation Contribution : 5.7732 %
||T1||/||T2|| : 4.0400
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 | | 0.954021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087620 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.139539 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8761 %
Double Excitation Contribution : 5.1239 %
||T1||/||T2|| : 4.3031
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 | | 0.965841 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.047250 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.048261 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047662 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057693 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045327 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.050786 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194809
Printed all double excitations greater than 0.045272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8657 %
Double Excitation Contribution : 9.1343 %
||T1||/||T2|| : 3.1540
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 | | 0.919884 |
| 7 1 | 2 2 | 10 | | -0.210409 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.095137 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098241 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106742 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063239 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.068713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060446
*******************************************************************************
--------------------------
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 0.3206400121 8.7250585614
2 0.7578810311 20.6229919241
3 0.8454081178 23.0047251074
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.032939098564356
@@ 7 2 -108.595698079479646
@@ 7 3 -108.508170992837719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7514 %
Double Excitation Contribution (+/-): 0.2375 % / 1.0110 %
||T1||/||T2|| : 8.8933
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 | | 0.973194 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027404 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049843 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5930 %
Double Excitation Contribution (+/-): 0.2512 % / 1.1558 %
||T1||/||T2|| : 8.3709
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 | | 0.969096 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.024526 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025778 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.029613 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8501 %
Double Excitation Contribution (+/-): 0.2261 % / 2.9238 %
||T1||/||T2|| : 5.5450
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 | | 0.901556 |
| 7 1 | 2 2 | 10 | | -0.357986 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.042072 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.039695 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.067275 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048254 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.043284 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.058795 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.047702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035496
*******************************************************************************
--------------------------
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 0.4020361866 10.9399611388
2 0.4178488082 11.3702444608
3 0.9793358908 26.6490851961
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.951542924068448
@@ 8 2 -108.935730302458495
@@ 8 3 -108.374243219795758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5638 %
Double Excitation Contribution : 2.4362 %
||T1||/||T2|| : 6.3283
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 | | 0.685104 |
| 7 2 | 1 1 | 7 | | -0.685104 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | -0.006446 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | 0.006446 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011976 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009573 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017581 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.015149 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009666 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008540 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010449 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022293 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007291 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009666 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008540 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013710 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013191 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007075 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010451 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008695 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010451 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008695 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013191 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007075 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007778 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011976 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009573 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010449 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022293 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007291 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009666 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017581 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.015149 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009666 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013710 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006261 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007778 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006261 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.007953 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007232 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006597 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008460 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006639 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021030 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.006254 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015811 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006788 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021030 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006788 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006254 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.009580 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008481 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009369 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015811 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006678 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006678 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022082 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006317 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012177 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012177 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008293 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022082 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006317 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008293 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.010878 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.007953 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007232 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006597 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008460 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006639 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006254 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015811 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015811 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021030 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006788 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021030 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006788 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.009580 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008481 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.006254 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009369 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012177 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006678 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008293 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006678 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012177 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022082 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006317 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022082 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006317 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008293 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.010878 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011976 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007348 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.019175 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009666 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014124 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009181 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.012031 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009666 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006495 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016864 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.009573 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006720 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009147 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013710 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011431 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009204 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006337 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010699 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006673 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006736 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011976 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.012031 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009666 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009181 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.009573 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007348 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.019175 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009666 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006720 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009147 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013710 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011431 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009204 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006337 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010699 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006673 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006736 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016864 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014124 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.006243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5005 %
Double Excitation Contribution : 3.4995 %
||T1||/||T2|| : 5.2512
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 | | 0.683649 |
| 7 2 | 1 1 | 7 | | 0.683649 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059923 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.039527 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059923 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.039527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3830 %
Double Excitation Contribution : 9.6170 %
||T1||/||T2|| : 3.0657
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 | | 0.660849 |
| 7 2 | 2 1 | 8 | | 0.660699 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.081137 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.081123 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.073932 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.085147 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.085161 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.073946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190140
Printed all double excitations greater than 0.062023
*******************************************************************************
--------------------------
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 0.3620833192 9.8527883155
2 0.3958470449 10.7715460258
3 0.8966372181 24.3987398374
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.991495791401462
@@ 8 2 -108.957732065777591
@@ 8 3 -108.456941892575941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3849 %
Double Excitation Contribution (+/-): 0.1007 % / 0.5144 %
||T1||/||T2|| : 12.7116
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 | | 0.687464 |
| 7 2 | 1 1 | 7 | | 0.687464 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003495 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003495 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003619 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005303 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006961 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004394 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008708 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008859 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004394 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003366 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003359 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006204 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.003995 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006204 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003995 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003366 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003359 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004014 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003619 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005367 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008708 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004132 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008859 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005303 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006961 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003295 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004014 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003295 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004035 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003491 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003232 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004370 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003323 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010685 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003365 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004992 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003497 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004762 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005031 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004180 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004654 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007829 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003255 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003348 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009697 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003222 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004520 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005279 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003235 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010717 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006087 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003983 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004177 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.003883 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009602 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003292 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003690 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004079 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005090 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004035 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003491 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003232 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004370 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003323 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007829 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004762 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010685 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003497 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005031 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004180 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003365 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004654 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004992 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003255 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005279 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006087 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003235 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003348 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003690 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009697 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.003883 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009602 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003292 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003983 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004177 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010717 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004079 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003222 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004520 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005090 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004622 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006078 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006518 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006694 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004235 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004088 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005443 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004955 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008097 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003355 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004690 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003312 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004614 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006788 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003370 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005754 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003921 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004614 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003139 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005321 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003490 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003401 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004622 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006078 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005367 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004132 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005443 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004955 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004088 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003355 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004690 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006518 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006694 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003312 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004614 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006788 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003370 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005754 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003921 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004614 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003139 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005321 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003490 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003401 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008097 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.003137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0022 %
Double Excitation Contribution (+/-): 0.1243 % / 0.8735 %
||T1||/||T2|| : 9.9609
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 | | -0.689816 |
| 7 2 | 1 1 | 7 | | 0.689816 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.030284 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.030284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3040 %
Double Excitation Contribution (+/-): 0.6436 % / 95.0524 %
||T1||/||T2|| : 0.2121
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 | | -0.140614 |
| 8 1 | 1 2 | 4 | | 0.141692 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666229 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.041492
Printed all double excitations greater than 0.195649
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 : -109.3535791106293544
Iter. 1: Coupled cluster CC3 energy : -109.3724151081841427
Iter. 2: Coupled cluster CC3 energy : -109.3710539584143078
Iter. 3: Coupled cluster CC3 energy : -109.3716065747992872
Iter. 4: Coupled cluster CC3 energy : -109.3716431738942987
Iter. 5: Coupled cluster CC3 energy : -109.3716469424533102
Iter. 6: Coupled cluster CC3 energy : -109.3716501671536605
Iter. 7: Coupled cluster CC3 energy : -109.3716513963877901
Iter. 8: Coupled cluster CC3 energy : -109.3716515269441345
Iter. 9: Coupled cluster CC3 energy : -109.3716515666648093
Iter. 10: Coupled cluster CC3 energy : -109.3716515779599519
Iter. 11: Coupled cluster CC3 energy : -109.3716515829264324
CC3 energy converged to within 0.10D-07 is -109.371651582926
Final 2-norm of the CC vector function: 4.16815623D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3535791106
Total CC3 energy: -109.3716515829
+--------------------------------------------+
! 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= 0.826789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6763087441 18.4032970792
2 0.7336857760 19.9646055410
3 0.7692378883 20.9320277274
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.695342838864534
@@ 1 2 -108.637965806892552
@@ 1 3 -108.602413694626378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7619 %
Double Excitation Contribution : 9.2381 %
||T1||/||T2|| : 3.1344
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 | | 0.942408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061403 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064977 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064977 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111791 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.190538
Printed all double excitations greater than 0.060789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1149 %
Double Excitation Contribution : 83.8851 %
||T1||/||T2|| : 0.4383
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 | | -0.112943 |
| 1 1 | 2 2 | 15 | | 0.212252 |
| 2 2 | 1 1 | 27 | | -0.180452 |
| 3 3 | 1 1 | 34 | | -0.180452 |
| 5 5 | 1 1 | 41 | | 0.190545 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.322344 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.322344 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.677435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9088
Printed all single excitations greater than 0.080287
Printed all double excitations greater than 0.183178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6679 %
Double Excitation Contribution : 88.3321 %
||T1||/||T2|| : 0.3634
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 | | -0.147547 |
| 1 1 | 2 2 | 15 | | 0.172853 |
| 5 5 | 1 1 | 41 | | -0.242082 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233056 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233056 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.568080 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191426 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.568080 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.068317
Printed all double excitations greater than 0.187970
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= 0.769238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676411 18.406076
2 0.735031 20.001208
3 0.770996 20.979879
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= 0.770996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676411 18.406069
2 0.734996 20.000254
3 0.770950 20.978607
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.600701955834992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8655 %
Double Excitation Contribution : 9.1345 %
||T1||/||T2|| : 3.1540
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 | | 0.942974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061108 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064700 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064700 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111370 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.190647
Printed all double excitations greater than 0.060447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7413 %
Double Excitation Contribution : 83.2587 %
||T1||/||T2|| : 0.4484
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 | | -0.107938 |
| 1 1 | 2 2 | 15 | | 0.217948 |
| 2 2 | 1 1 | 27 | | -0.184391 |
| 3 3 | 1 1 | 34 | | -0.184391 |
| 5 5 | 1 1 | 41 | | 0.195707 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.321064 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.321064 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.674229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.081832
Printed all double excitations greater than 0.182492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1625 %
Double Excitation Contribution : 87.8375 %
||T1||/||T2|| : 0.3721
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 | | -0.145379 |
| 1 1 | 2 2 | 15 | | 0.180597 |
| 5 5 | 1 1 | 41 | | -0.248034 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.233745 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.233745 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.565713 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | 0.191450 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.565713 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | 0.191450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.069750
Printed all double excitations greater than 0.187443
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= 0.734996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676470 18.407680
2 0.735808 20.022357
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= 0.735808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676470 18.407681
2 0.735792 20.021929
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.635859224623317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9258 %
Double Excitation Contribution : 9.0742 %
||T1||/||T2|| : 3.1655
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 | | 0.943313 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060953 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064501 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064501 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.111117 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.111117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190710
Printed all double excitations greater than 0.060247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1246 %
Double Excitation Contribution : 82.8754 %
||T1||/||T2|| : 0.4546
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 | | -0.104998 |
| 1 1 | 2 2 | 15 | | 0.221388 |
| 2 2 | 1 1 | 27 | | -0.186716 |
| 3 3 | 1 1 | 34 | | -0.186716 |
| 5 5 | 1 1 | 41 | | 0.198730 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.320244 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.320244 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.672290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.082764
Printed all double excitations greater than 0.182072
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676573 18.410493
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676573 18.410493
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.695078395520980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0203 %
Double Excitation Contribution : 8.9797 %
||T1||/||T2|| : 3.1837
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 | | 0.943821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.060677 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.064254 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.064254 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.110721 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.110721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.190809
Printed all double excitations greater than 0.059932
--------------------------
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= 0.778654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6284672991 17.1014651387
2 0.7385866295 20.0979645482
3 0.7714482400 20.9921744562
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.743184283843632
@@ 1 2 -108.633064953406091
@@ 1 3 -108.600203342945065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1175 %
Double Excitation Contribution (+/-): 0.4298 % / 1.4526 %
||T1||/||T2|| : 7.2196
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 | | 0.953670 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050802 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2241 %
Double Excitation Contribution (+/-): 0.2738 % / 1.5020 %
||T1||/||T2|| : 7.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.728870 |
| 5 5 | 1 1 | 41 | | -0.596362 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028800 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028800 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028404 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028404 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032614 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2550 %
Double Excitation Contribution (+/-): 0.6704 % / 1.0746 %
||T1||/||T2|| : 7.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.250459 |
| 2 2 | 1 1 | 27 | | 0.668542 |
| 3 3 | 1 1 | 34 | | 0.668542 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029402 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026420
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= 0.771448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628457 17.101191
2 0.738586 20.097940
3 0.771463 20.992571
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.600188774456498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1175 %
Double Excitation Contribution (+/-): 0.4298 % / 1.4527 %
||T1||/||T2|| : 7.2194
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 | | 0.953689 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050804 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2242 %
Double Excitation Contribution (+/-): 0.2738 % / 1.5020 %
||T1||/||T2|| : 7.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.728896 |
| 5 5 | 1 1 | 41 | | -0.596383 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028798 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028798 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028405 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028405 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032617 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2550 %
Double Excitation Contribution (+/-): 0.6704 % / 1.0746 %
||T1||/||T2|| : 7.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.250388 |
| 2 2 | 1 1 | 27 | | 0.668556 |
| 3 3 | 1 1 | 34 | | 0.668556 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.029403 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.027367 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.027367 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.052133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026420
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= 0.738586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628515 17.102754
2 0.738655 20.099818
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.632996832061224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1235 %
Double Excitation Contribution (+/-): 0.4283 % / 1.4481 %
||T1||/||T2|| : 7.2313
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 | | 0.953759 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050698 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198115
Printed all double excitations greater than 0.027397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2303 %
Double Excitation Contribution (+/-): 0.2729 % / 1.4968 %
||T1||/||T2|| : 7.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.728902 |
| 5 5 | 1 1 | 41 | | -0.596458 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.028717 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.028717 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.028376 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.028376 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.032523 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.032523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026606
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628657 17.106636
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628657 17.106641
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.742994090234319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1409 %
Double Excitation Contribution (+/-): 0.4246 % / 1.4345 %
||T1||/||T2|| : 7.2657
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 | | 0.953935 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050388 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027270
*******************************************************************************
--------------------------
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= 0.756437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5105188610 13.8919248728
2 0.7120368478 19.3755082368
3 0.7483102440 20.3625575583
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.861132721935846
@@ 2 2 -108.659614735139257
@@ 2 3 -108.623341338904169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7508 %
Double Excitation Contribution : 19.2492 %
||T1||/||T2|| : 2.0482
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 | | 0.882469 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304556 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169709 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.142067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179723
Printed all double excitations greater than 0.087748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7618 %
Double Excitation Contribution : 5.2382 %
||T1||/||T2|| : 4.2533
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 | | 0.970234 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081724 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057431 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7271 %
Double Excitation Contribution : 16.2729 %
||T1||/||T2|| : 2.2683
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 | | 0.900295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212173 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095464 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090902 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095156 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.179404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.183005
Printed all double excitations greater than 0.080679
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= 0.748310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510550 13.892784
2 0.712077 19.376593
3 0.748351 20.363664
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.623300677222446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7761 %
Double Excitation Contribution : 19.2239 %
||T1||/||T2|| : 2.0498
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 | | 0.882611 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.304317 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.169584 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179751
Printed all double excitations greater than 0.087690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7648 %
Double Excitation Contribution : 5.2352 %
||T1||/||T2|| : 4.2546
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 | | 0.970249 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081698 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057409 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8152 %
Double Excitation Contribution : 16.1848 %
||T1||/||T2|| : 2.2757
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 | | 0.900870 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211191 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.095260 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.090925 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.095185 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.178397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183101
Printed all double excitations greater than 0.080461
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= 0.712077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510693 13.896676
2 0.712248 19.381267
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= 0.712248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510693 13.896659
2 0.712248 19.381248
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.659403806872021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8847 %
Double Excitation Contribution : 19.1153 %
||T1||/||T2|| : 2.0570
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 | | 0.883227 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.303296 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.168973 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.141398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.179872
Printed all double excitations greater than 0.087442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7790 %
Double Excitation Contribution : 5.2210 %
||T1||/||T2|| : 4.2607
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 | | 0.970323 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081572 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057299 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045699
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511430 13.916716
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511428 13.916654
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.860223957893822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4355 %
Double Excitation Contribution : 18.5645 %
||T1||/||T2|| : 2.0944
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 | | 0.886336 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.298099 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.166073 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.138440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.180483
Printed all double excitations greater than 0.086173
*******************************************************************************
--------------------------
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= 0.744107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4269467811 11.6178128968
2 0.6873155917 18.7028086406
3 0.7008992856 19.0724397523
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.944704801859700
@@ 2 2 -108.684335991177051
@@ 2 3 -108.670752297349736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4066 %
Double Excitation Contribution (+/-): 0.3083 % / 2.2852 %
||T1||/||T2|| : 6.1285
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 | | 0.964649 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044535 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038943 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090363 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.048001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5418 %
Double Excitation Contribution (+/-): 0.3340 % / 1.1242 %
||T1||/||T2|| : 8.2207
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 | | 0.950011 |
| 2 1 | 1 2 | 8 | | 0.252696 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028351 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0522 %
Double Excitation Contribution (+/-): 14.0510 % / 55.8967 %
||T1||/||T2|| : 0.6555
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 | | -0.164829 |
| 2 1 | 1 2 | 8 | | 0.513268 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490373 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.353836 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.488239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.109640
Printed all double excitations greater than 0.167270
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= 0.700899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427017 11.619715
2 0.687494 18.707665
3 0.702134 19.106032
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= 0.702134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427019 11.619767
2 0.687491 18.707585
3 0.702109 19.105352
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.669542799216089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4204 %
Double Excitation Contribution (+/-): 0.3069 % / 2.2727 %
||T1||/||T2|| : 6.1454
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 | | 0.964727 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044402 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038805 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.090004 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5588 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1104 %
||T1||/||T2|| : 8.2696
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 | | 0.950111 |
| 2 1 | 1 2 | 8 | | 0.252708 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2783 %
Double Excitation Contribution (+/-): 13.7134 % / 55.0083 %
||T1||/||T2|| : 0.6746
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 | | -0.164116 |
| 2 1 | 1 2 | 8 | | 0.525270 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.486225 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.349426 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.484231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.111854
Printed all double excitations greater than 0.165797
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= 0.687491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427036 11.620230
2 0.687528 18.708596
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.684123305874650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4231 %
Double Excitation Contribution (+/-): 0.3066 % / 2.2702 %
||T1||/||T2|| : 6.1487
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 | | 0.964743 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.044374 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038782 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.089944 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.047759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5590 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1102 %
||T1||/||T2|| : 8.2701
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 | | 0.950108 |
| 2 1 | 1 2 | 8 | | 0.252719 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028296 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024009
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427454 11.631612
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427454 11.631625
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.944197207488415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 0.3005 % / 2.2017 %
||T1||/||T2|| : 6.2421
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 | | 0.965173 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043695 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.038158 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.087962 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.046516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031637
*******************************************************************************
--------------------------
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= 0.756437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5105188610 13.8919248728
2 0.7120368478 19.3755082368
3 0.7483102440 20.3625575583
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.861132721935846
@@ 3 2 -108.659614735139257
@@ 3 3 -108.623341338904183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7508 %
Double Excitation Contribution : 19.2492 %
||T1||/||T2|| : 2.0482
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 | | 0.882469 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169709 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304556 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.142067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179723
Printed all double excitations greater than 0.087748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7618 %
Double Excitation Contribution : 5.2382 %
||T1||/||T2|| : 4.2533
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 | | 0.970234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081724 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057431 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048923 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7271 %
Double Excitation Contribution : 16.2729 %
||T1||/||T2|| : 2.2683
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 | | 0.900295 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212173 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095464 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095156 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090902 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.179404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.183005
Printed all double excitations greater than 0.080679
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= 0.748310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510550 13.892784
2 0.712077 19.376593
3 0.748351 20.363664
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.623300677222446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7761 %
Double Excitation Contribution : 19.2239 %
||T1||/||T2|| : 2.0498
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 | | 0.882611 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.169584 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.304317 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.179751
Printed all double excitations greater than 0.087690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7648 %
Double Excitation Contribution : 5.2352 %
||T1||/||T2|| : 4.2546
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 | | 0.970249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081698 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057409 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048893 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8152 %
Double Excitation Contribution : 16.1848 %
||T1||/||T2|| : 2.2757
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 | | 0.900870 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211191 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.095260 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.095185 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.090925 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.178397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.183101
Printed all double excitations greater than 0.080461
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= 0.712077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510693 13.896676
2 0.712248 19.381267
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= 0.712248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510693 13.896659
2 0.712248 19.381248
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.659403806872021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8847 %
Double Excitation Contribution : 19.1153 %
||T1||/||T2|| : 2.0570
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 | | 0.883227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.168973 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.303296 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.141398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.179872
Printed all double excitations greater than 0.087442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7790 %
Double Excitation Contribution : 5.2210 %
||T1||/||T2|| : 4.2607
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 | | 0.970323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081572 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057299 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.048739 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.055508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045699
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511430 13.916716
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511428 13.916654
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.860223957893822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4355 %
Double Excitation Contribution : 18.5645 %
||T1||/||T2|| : 2.0944
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 | | 0.886336 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.166073 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.298099 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.138440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.180483
Printed all double excitations greater than 0.086173
*******************************************************************************
--------------------------
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= 0.744107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4269467811 11.6178128968
2 0.6873155917 18.7028086406
3 0.7008992856 19.0724397523
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.944704801859700
@@ 3 2 -108.684335991177065
@@ 3 3 -108.670752297349736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4066 %
Double Excitation Contribution (+/-): 0.3083 % / 2.2852 %
||T1||/||T2|| : 6.1285
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 | | 0.964649 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090363 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044535 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038943 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.048001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5418 %
Double Excitation Contribution (+/-): 0.3340 % / 1.1242 %
||T1||/||T2|| : 8.2207
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 | | 0.950011 |
| 3 1 | 1 2 | 8 | | 0.252696 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028351 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0522 %
Double Excitation Contribution (+/-): 14.0510 % / 55.8967 %
||T1||/||T2|| : 0.6555
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 | | -0.164829 |
| 3 1 | 1 2 | 8 | | 0.513268 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490373 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.353836 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.109640
Printed all double excitations greater than 0.167270
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= 0.700899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427017 11.619715
2 0.687494 18.707665
3 0.702134 19.106032
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= 0.702134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427019 11.619767
2 0.687491 18.707585
3 0.702109 19.105352
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.669542799216089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4204 %
Double Excitation Contribution (+/-): 0.3069 % / 2.2727 %
||T1||/||T2|| : 6.1454
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 | | 0.964727 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.090004 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044402 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038805 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5588 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1104 %
||T1||/||T2|| : 8.2696
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 | | 0.950111 |
| 3 1 | 1 2 | 8 | | 0.252708 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2783 %
Double Excitation Contribution (+/-): 13.7134 % / 55.0083 %
||T1||/||T2|| : 0.6746
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 | | -0.164116 |
| 3 1 | 1 2 | 8 | | 0.525270 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.486225 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.349426 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.484231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.111854
Printed all double excitations greater than 0.165797
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= 0.687491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427036 11.620230
2 0.687528 18.708596
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.684123305874635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4231 %
Double Excitation Contribution (+/-): 0.3066 % / 2.2702 %
||T1||/||T2|| : 6.1487
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 | | 0.964743 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.089944 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.044374 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038782 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.047759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5590 %
Double Excitation Contribution (+/-): 0.3308 % / 1.1102 %
||T1||/||T2|| : 8.2701
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 | | 0.950108 |
| 3 1 | 1 2 | 8 | | 0.252719 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028296 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024009
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427454 11.631612
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427454 11.631625
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.944197207488415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 0.3005 % / 2.2017 %
||T1||/||T2|| : 6.2421
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 | | 0.965173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.087962 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043695 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.038158 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.046516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.031637
*******************************************************************************
--------------------------
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= 0.852248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7409754140 20.1629666809
2 0.7911019313 21.5269786008
3 0.7981304461 21.7182342191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.630676168910526
@@ 4 2 -108.580549651664640
@@ 4 3 -108.573521136804985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6772 %
Double Excitation Contribution : 99.3228 %
||T1||/||T2|| : 0.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.022382 |
| 3 2 | 1 1 | 7 | | 0.022382 |
| 4 1 | 1 2 | 4 | | 0.069854 |
| 8 5 | 1 1 | 21 | | -0.024778 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.348134 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.892367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.016458
Printed all double excitations greater than 0.199322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5814 %
Double Excitation Contribution : 13.4186 %
||T1||/||T2|| : 2.5401
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 | | 0.656556 |
| 3 2 | 1 1 | 7 | | 0.656556 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.142932 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076526 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.104365 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.142931 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.104365 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.186098
Printed all double excitations greater than 0.073263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7084 %
Double Excitation Contribution : 10.2916 %
||T1||/||T2|| : 2.9524
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 | | 0.668548 |
| 3 2 | 1 1 | 7 | | -0.668548 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.102452 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.102451 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.102452 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.102451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.189429
Printed all double excitations greater than 0.064161
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= 0.798130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742890 20.215064
2 0.791371 21.534305
3 0.798406 21.725742
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= 0.798406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742880 20.214804
2 0.791370 21.534272
3 0.798405 21.725707
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.573246505236384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6923 %
Double Excitation Contribution : 99.3077 %
||T1||/||T2|| : 0.0835
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 | | 0.023328 |
| 3 2 | 1 1 | 7 | | 0.023328 |
| 4 1 | 1 2 | 4 | | 0.070232 |
| 8 5 | 1 1 | 21 | | -0.024995 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350228 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.016641
Printed all double excitations greater than 0.199306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7153 %
Double Excitation Contribution : 13.2847 %
||T1||/||T2|| : 2.5549
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 | | 0.657069 |
| 3 2 | 1 1 | 7 | | 0.657069 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141735 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103411 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141735 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103411 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186242
Printed all double excitations greater than 0.072896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8319 %
Double Excitation Contribution : 10.1681 %
||T1||/||T2|| : 2.9723
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 | | 0.669012 |
| 3 2 | 1 1 | 7 | | -0.669012 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.101307 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.101307 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.101307 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.101307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.189559
Printed all double excitations greater than 0.063775
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= 0.791370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743124 20.221436
2 0.791401 21.535111
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.580250780971042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6944 %
Double Excitation Contribution : 99.3056 %
||T1||/||T2|| : 0.0836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.023434 |
| 3 2 | 1 1 | 7 | | 0.023434 |
| 4 1 | 1 2 | 4 | | 0.070299 |
| 8 5 | 1 1 | 21 | | -0.025010 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.350406 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.891370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.016666
Printed all double excitations greater than 0.199304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7146 %
Double Excitation Contribution : 13.2854 %
||T1||/||T2|| : 2.5548
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 | | 0.657067 |
| 3 2 | 1 1 | 7 | | 0.657067 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.141737 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.076267 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.103401 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.141737 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.103401 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.076267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.186241
Printed all double excitations greater than 0.072898
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744758 20.265888
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744703 20.264410
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.626948208454181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7064 %
Double Excitation Contribution : 99.2936 %
||T1||/||T2|| : 0.0843
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 | | 0.024100 |
| 3 2 | 1 1 | 7 | | 0.024100 |
| 4 1 | 1 2 | 4 | | 0.070632 |
| 8 5 | 1 1 | 21 | | -0.025202 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.352210 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.890614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.016810
Printed all double excitations greater than 0.199292
*******************************************************************************
--------------------------
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= 0.831790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7137061845 19.4209331998
2 0.7395594491 20.1244363143
3 0.7847996069 21.3554836299
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.657945398414924
@@ 4 2 -108.632092133871808
@@ 4 3 -108.586851976073021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0370 %
Double Excitation Contribution (+/-): 0.7266 % / 99.2364 %
||T1||/||T2|| : 0.0192
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 | | -0.013399 |
| 3 2 | 1 1 | 7 | | 0.013399 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.338933 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.887333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.003845
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9821 %
Double Excitation Contribution (+/-): 0.1170 % / 89.9008 %
||T1||/||T2|| : 0.3330
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 | | -0.222036 |
| 3 2 | 1 1 | 7 | | -0.222036 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.470131 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.422805 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.470131 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.422805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.063189
Printed all double excitations greater than 0.189756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.1353 %
Double Excitation Contribution (+/-): 0.3298 % / 30.5349 %
||T1||/||T2|| : 1.4966
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 | | 0.586352 |
| 3 2 | 1 1 | 7 | | -0.586352 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.297627 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.199359 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.297627 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.199359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.166295
Printed all double excitations greater than 0.111112
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= 0.784800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715422 19.467635
2 0.740713 20.155825
3 0.785653 21.378705
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= 0.785653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715392 19.466801
2 0.740694 20.155304
3 0.785646 21.378506
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.586005918202872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution (+/-): 0.7273 % / 99.2373 %
||T1||/||T2|| : 0.0188
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 | | -0.013106 |
| 3 2 | 1 1 | 7 | | 0.013106 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.340848 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.003764
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3876 %
Double Excitation Contribution (+/-): 0.1176 % / 89.4949 %
||T1||/||T2|| : 0.3405
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 | | -0.226538 |
| 3 2 | 1 1 | 7 | | -0.226539 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.469084 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.421662 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469084 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.421662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.064459
Printed all double excitations greater than 0.189328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.9940 %
Double Excitation Contribution (+/-): 0.3279 % / 28.6782 %
||T1||/||T2|| : 1.5645
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 | | 0.594233 |
| 3 2 | 1 1 | 7 | | -0.594204 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.289424 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190788 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.289423 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.168516
Printed all double excitations greater than 0.107714
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= 0.740694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716979 19.509985
2 0.741765 20.184464
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= 0.741765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716942 19.508971
2 0.741742 20.183831
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.629909435060668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution (+/-): 0.7279 % / 99.2374 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.012958 |
| 3 2 | 1 1 | 7 | | 0.012958 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.342551 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.886232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.003723
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7859 %
Double Excitation Contribution (+/-): 0.1181 % / 89.0959 %
||T1||/||T2|| : 0.3477
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 | | -0.230876 |
| 3 2 | 1 1 | 7 | | -0.230876 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.468119 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.420469 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468119 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.420469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.065684
Printed all double excitations greater than 0.188906
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717796 19.532223
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717767 19.531428
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.653884795596156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0336 %
Double Excitation Contribution (+/-): 0.7281 % / 99.2383 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.012755 |
| 3 2 | 1 1 | 7 | | 0.012755 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.343446 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.885960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.003667
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
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= 0.702826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4113897555 11.1944846958
2 0.5891153357 16.0306437437
3 0.6976406073 18.9837666055
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.960261827469012
@@ 5 2 -108.782536247228677
@@ 5 3 -108.674010975633180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9766 %
Double Excitation Contribution : 4.0234 %
||T1||/||T2|| : 4.8841
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 | | 0.682588 |
| 7 3 | 1 1 | 37 | | -0.682588 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7337 %
Double Excitation Contribution : 4.2663 %
||T1||/||T2|| : 4.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.278016 |
| 6 2 | 1 1 | 29 | | 0.645553 |
| 7 3 | 1 1 | 37 | | 0.645553 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063374 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044404 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063374 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4722 %
Double Excitation Contribution : 7.5278 %
||T1||/||T2|| : 3.5049
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 | | 0.945512 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067266 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079457 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061529 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099850 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099850 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055494 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192325
Printed all double excitations greater than 0.054874
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= 0.697641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411418 11.195249
2 0.589172 16.032177
3 0.697650 18.984015
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.674001843320212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9766 %
Double Excitation Contribution : 4.0234 %
||T1||/||T2|| : 4.8841
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 | | 0.682588 |
| 7 3 | 1 1 | 37 | | -0.682588 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072927 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043263 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072927 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7337 %
Double Excitation Contribution : 4.2663 %
||T1||/||T2|| : 4.7370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.278020 |
| 6 2 | 1 1 | 29 | | 0.645550 |
| 7 3 | 1 1 | 37 | | 0.645550 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.063377 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044403 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.063377 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4752 %
Double Excitation Contribution : 7.5248 %
||T1||/||T2|| : 3.5056
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 | | 0.945527 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.067246 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079438 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.061519 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.099825 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.099825 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.055487 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054863
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= 0.589172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412009 11.211331
2 0.590365 16.064652
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= 0.590365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412003 11.211170
2 0.590353 16.064335
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.781298111050774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0007 %
Double Excitation Contribution : 3.9993 %
||T1||/||T2|| : 4.8994
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 | | 0.682649 |
| 7 3 | 1 1 | 37 | | -0.682649 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072285 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.043134 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072285 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.043134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7519 %
Double Excitation Contribution : 4.2481 %
||T1||/||T2|| : 4.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.280223 |
| 6 2 | 1 1 | 29 | | 0.645040 |
| 7 3 | 1 1 | 37 | | 0.645040 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062790 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.044292 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.062790 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.044292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041222
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412874 11.234882
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412871 11.234779
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.958781054366241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0343 %
Double Excitation Contribution : 3.9657 %
||T1||/||T2|| : 4.9210
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 | | 0.682737 |
| 7 3 | 1 1 | 37 | | -0.682737 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.071392 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.042962 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.071392 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.042962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039828
*******************************************************************************
--------------------------
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= 0.665293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160914206 8.6012850907
2 0.3597552714 9.7894389129
3 0.6603386441 17.9687285524
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.055560162354539
@@ 5 2 -109.011896311480243
@@ 5 3 -108.711312938858796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1578 % / 0.4816 %
||T1||/||T2|| : 12.4655
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 | | 0.683958 |
| 7 3 | 1 1 | 37 | | 0.683958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005943 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012228 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012228 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005943 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008473 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008473 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010315 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008473 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008473 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010315 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3260 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5598 %
||T1||/||T2|| : 12.1396
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 | | -0.688227 |
| 7 3 | 1 1 | 37 | | 0.688227 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9840 %
Double Excitation Contribution (+/-): 0.3495 % / 1.6665 %
||T1||/||T2|| : 6.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.232595 |
| 5 1 | 1 2 | 15 | | 0.930207 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043738 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043738 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031140 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030533 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031140 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028397
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= 0.660339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316101 8.601556
2 0.359771 9.789870
3 0.660347 17.968966
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.711304230761144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1578 % / 0.4816 %
||T1||/||T2|| : 12.4656
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 | | 0.683958 |
| 7 3 | 1 1 | 37 | | 0.683958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003538 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003538 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004453 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004453 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009323 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004277 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005944 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003289 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003837 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003950 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003754 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006467 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005141 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003802 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012229 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003837 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003950 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003802 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003754 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006467 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005141 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003390 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009323 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010510 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008504 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003642 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004527 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012229 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005944 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004277 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003289 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003845 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004315 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003845 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004315 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004069 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004596 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003219 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003278 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003433 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008472 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008472 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011051 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003519 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011051 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003519 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003433 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005680 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004361 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004597 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005577 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005478 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004192 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011460 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010314 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003339 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004822 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004307 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010175 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003571 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003310 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011460 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003310 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007971 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004192 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005357 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004069 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004596 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003219 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011051 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003433 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005577 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008472 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003519 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003278 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003433 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011051 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003519 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005680 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004361 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004597 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008472 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011460 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003310 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004192 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005478 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007971 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004192 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010314 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004307 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010175 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003571 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011460 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003310 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003339 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004822 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005357 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003837 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003837 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010510 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008504 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003642 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004527 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3260 %
Double Excitation Contribution (+/-): 0.1142 % / 0.5598 %
||T1||/||T2|| : 12.1396
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 | | -0.688227 |
| 7 3 | 1 1 | 37 | | 0.688227 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003446 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003446 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004502 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004502 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013725 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004132 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005075 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011471 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004565 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005357 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005609 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003589 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003424 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004316 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003759 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003708 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006220 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004192 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004907 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005069 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003429 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012133 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003379 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003608 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003759 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005069 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003429 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003708 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006220 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004192 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004907 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004316 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003379 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003608 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006919 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004693 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013725 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011471 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004565 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005357 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004132 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012133 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005609 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005075 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003589 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003424 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003992 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003992 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004178 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003632 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004515 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003348 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003313 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003472 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008332 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011260 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003581 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004987 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005365 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004504 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004748 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003352 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005550 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005370 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003797 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004159 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006298 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011279 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003513 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010773 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003417 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004900 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004409 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010462 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003594 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004059 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005293 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004178 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003632 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004515 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003348 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004987 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003352 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005550 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008332 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003313 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003472 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011260 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003581 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005365 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004504 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004748 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004059 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005370 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006298 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003797 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003513 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004159 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010773 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004409 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010462 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003594 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011279 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003417 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004900 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005293 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004885 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006438 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003562 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005070 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005280 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004973 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004429 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007175 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004885 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006438 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003562 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005070 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006919 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005280 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004693 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004973 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004429 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9847 %
Double Excitation Contribution (+/-): 0.3493 % / 1.6659 %
||T1||/||T2|| : 6.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.232576 |
| 5 1 | 1 2 | 15 | | 0.930220 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043726 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043726 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.031132 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.030530 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.031132 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.030530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028392
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= 0.359771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316791 8.620321
2 0.360767 9.816978
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= 0.360767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316789 8.620276
2 0.360765 9.816908
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.010886838526147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3653 %
Double Excitation Contribution (+/-): 0.1569 % / 0.4778 %
||T1||/||T2|| : 12.5122
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 | | 0.683872 |
| 7 3 | 1 1 | 37 | | 0.683872 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003542 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003542 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004444 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004444 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009214 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004242 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005920 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003277 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003827 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003874 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003724 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006423 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003915 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005109 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003747 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012117 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003827 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003874 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003747 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003724 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006423 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003915 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005109 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003383 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009214 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010511 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008446 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003635 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004511 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003191 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012117 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005920 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004242 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003277 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003848 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004321 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003848 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004321 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004061 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004587 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003259 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003429 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008433 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008433 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011016 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011016 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003429 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005641 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004336 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004589 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005533 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003297 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005476 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011428 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010220 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003317 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004792 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004257 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010113 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003552 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003304 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011428 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003304 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005348 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004061 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004587 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011016 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003429 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005533 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008433 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003259 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003429 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011016 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005641 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004336 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004589 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008433 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011428 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003304 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003297 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005476 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010220 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004257 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010113 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003552 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011428 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003304 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003317 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004792 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005348 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003827 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003827 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010511 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008446 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003635 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004511 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003191 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3304 %
Double Excitation Contribution (+/-): 0.1131 % / 0.5565 %
||T1||/||T2|| : 12.1795
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 | | -0.688176 |
| 7 3 | 1 1 | 37 | | 0.688176 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003452 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003452 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004498 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004498 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013768 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004158 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005038 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011409 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004567 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005346 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005577 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003580 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003422 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004310 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003750 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003676 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006178 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004163 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004872 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005005 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003422 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012016 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003366 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003600 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003750 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005005 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003422 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003676 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006178 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004163 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004872 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004310 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003366 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003600 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006808 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004655 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013768 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011409 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004567 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005346 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004158 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012016 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005577 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005038 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003580 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003422 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003998 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003998 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004173 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003625 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004508 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003349 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003295 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003466 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008292 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011222 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003578 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004974 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005333 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004480 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004740 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003338 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005510 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003280 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005369 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003789 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004155 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006287 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011239 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003500 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010684 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003398 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004874 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004357 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.010404 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003576 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004053 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005281 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004173 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003625 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004508 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003349 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004974 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003338 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005510 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008292 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003295 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003466 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011222 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003578 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005333 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004480 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004740 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004053 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003280 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005369 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006287 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003789 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003500 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004155 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010684 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004357 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010404 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003576 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011239 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003398 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004874 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005281 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004871 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006416 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003548 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005043 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.005242 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004413 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007151 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003612 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004871 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006416 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003548 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005043 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006808 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.005242 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004655 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003612 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004413 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316884 8.622842
Converged root to diff. -0.000094 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.054767959957204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3660 %
Double Excitation Contribution (+/-): 0.1568 % / 0.4773 %
||T1||/||T2|| : 12.5190
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 | | 0.683870 |
| 7 3 | 1 1 | 37 | | 0.683870 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003541 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003541 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004443 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004443 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009199 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004241 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005914 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003275 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003825 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003867 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003720 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006418 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003910 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005102 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003740 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012102 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003825 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003867 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003740 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003720 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006418 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003910 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005102 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003381 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009199 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010509 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008432 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003633 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004508 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003193 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012102 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005914 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004241 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003275 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003846 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004323 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003846 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004323 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004059 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003592 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004585 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003218 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003256 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003428 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008429 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008429 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011011 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003515 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011011 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003515 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003428 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005636 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004333 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004587 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005528 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003298 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005474 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004189 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011423 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010212 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003313 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004789 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004251 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010108 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003549 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003303 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011423 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003303 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007947 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004189 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005347 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004059 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003592 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004585 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003218 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011011 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003428 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005528 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008429 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003515 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003256 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003428 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011011 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003515 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005636 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004333 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004587 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008429 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011423 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003303 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004189 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003298 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.005474 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007947 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.004189 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010212 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004251 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.010108 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003549 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011423 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003303 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003313 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004789 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005347 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003825 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003825 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010509 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008432 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003633 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004508 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003193 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
*******************************************************************************
--------------------------
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= 0.864072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3684395858 10.0257511281
2 0.7626506106 20.7527787823
3 0.8527860902 23.2054899505
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.003211997100635
@@ 6 2 -108.609000972352320
@@ 6 3 -108.518865492684029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5375 %
Double Excitation Contribution : 7.4625 %
||T1||/||T2|| : 3.5214
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 | | 0.945575 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163661 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104521 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192393
Printed all double excitations greater than 0.054635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2024 %
Double Excitation Contribution : 6.7976 %
||T1||/||T2|| : 3.7028
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 | | 0.956858 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063141 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054965 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054077 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059375 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054371 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076981 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058440 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066042 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193083
Printed all double excitations greater than 0.052145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1900 %
Double Excitation Contribution : 26.8100 %
||T1||/||T2|| : 1.6523
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 | | 0.794797 |
| 6 1 | 1 1 | 1 | | 0.244642 |
| 6 1 | 2 2 | 10 | | -0.172727 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.312218 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121187 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105399 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.227232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.171102
Printed all double excitations greater than 0.103557
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= 0.852786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368460 10.026296
2 0.762710 20.754400
3 0.852890 23.208315
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= 0.852890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368459 10.026293
2 0.762710 20.754388
3 0.852889 23.208290
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.518762607123506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5453 %
Double Excitation Contribution : 7.4547 %
||T1||/||T2|| : 3.5234
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 | | 0.945616 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.163552 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104455 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.060268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192401
Printed all double excitations greater than 0.054607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2085 %
Double Excitation Contribution : 6.7915 %
||T1||/||T2|| : 3.7046
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 | | 0.956892 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063055 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054943 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.054054 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059341 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054336 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076951 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058397 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.066006 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3959 %
Double Excitation Contribution : 26.6041 %
||T1||/||T2|| : 1.6610
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 | | 0.796405 |
| 6 1 | 1 1 | 1 | | 0.243598 |
| 6 1 | 2 2 | 10 | | -0.173036 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.310353 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.121278 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.105486 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.225727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.171343
Printed all double excitations greater than 0.103158
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= 0.762710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368614 10.030509
2 0.763155 20.766509
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= 0.763155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368614 10.030494
2 0.763153 20.766459
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.608498236101170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6051 %
Double Excitation Contribution : 7.3949 %
||T1||/||T2|| : 3.5388
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 | | 0.945935 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162723 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103852 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2676 %
Double Excitation Contribution : 6.7324 %
||T1||/||T2|| : 3.7220
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 | | 0.957208 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062239 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.054709 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.053884 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.059095 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054075 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.076719 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057862 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.065751 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051894
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369282 10.048662
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369281 10.048641
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.002370826857202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8205 %
Double Excitation Contribution : 7.1795 %
||T1||/||T2|| : 3.5956
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 | | 0.947071 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.159753 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101715 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.058866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192687
Printed all double excitations greater than 0.053589
*******************************************************************************
--------------------------
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= 0.845408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180367061 8.6542190018
2 0.7482008872 20.3595818070
3 0.8162710107 22.2118640924
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053614876853075
@@ 6 2 -108.623450695758152
@@ 6 3 -108.555380572198601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4386 %
Double Excitation Contribution (+/-): 0.2949 % / 1.2665 %
||T1||/||T2|| : 7.9401
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 | | 0.971853 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033411 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059285 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032636 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.3356 % / 1.6829 %
||T1||/||T2|| : 6.9672
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 | | 0.969030 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044338 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030687 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032282 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034103 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4552 %
Double Excitation Contribution (+/-): 9.0191 % / 44.5257 %
||T1||/||T2|| : 0.9314
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 | | 0.619676 |
| 6 1 | 1 1 | 1 | | -0.196525 |
| 6 1 | 2 2 | 10 | | -0.153725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.408332 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.281941 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.455045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.136316
Printed all double excitations greater than 0.146349
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= 0.816271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318094 8.655774
2 0.748340 20.363377
3 0.817014 22.232078
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= 0.817014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318094 8.655771
2 0.748338 20.363325
3 0.817003 22.231776
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.554648808477268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4415 %
Double Excitation Contribution (+/-): 0.2943 % / 1.2641 %
||T1||/||T2|| : 7.9476
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 | | 0.971868 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033377 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059206 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032590 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9884 %
Double Excitation Contribution (+/-): 0.3344 % / 1.6772 %
||T1||/||T2|| : 6.9794
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 | | 0.969036 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.044085 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030635 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032215 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034054 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6099 %
Double Excitation Contribution (+/-): 8.7663 % / 43.6239 %
||T1||/||T2|| : 0.9533
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 | | 0.628426 |
| 6 1 | 1 1 | 1 | | -0.195258 |
| 6 1 | 2 2 | 10 | | -0.157944 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.403959 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.277829 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.449884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.138000
Printed all double excitations greater than 0.144762
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= 0.748338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318228 8.659428
2 0.748660 20.372071
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= 0.748660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318228 8.659427
2 0.748659 20.372051
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.622992475022031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4493 %
Double Excitation Contribution (+/-): 0.2929 % / 1.2578 %
||T1||/||T2|| : 7.9678
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 | | 0.971913 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.033282 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.058985 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032453 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.3322 % / 1.6581 %
||T1||/||T2|| : 7.0175
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 | | 0.969096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.043383 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030527 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031977 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.033956 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681010
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681005
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.052630517184909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4898 %
Double Excitation Contribution (+/-): 0.2860 % / 1.2242 %
||T1||/||T2|| : 8.0757
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 | | 0.972143 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032794 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057808 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031775 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024578
*******************************************************************************
--------------------------
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= 0.864072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3684395858 10.0257511281
2 0.7626506106 20.7527787823
3 0.8527860902 23.2054899505
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.003211997100635
@@ 7 2 -108.609000972352320
@@ 7 3 -108.518865492684029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5375 %
Double Excitation Contribution : 7.4625 %
||T1||/||T2|| : 3.5214
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 | | 0.945575 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104521 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163661 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192393
Printed all double excitations greater than 0.054635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2024 %
Double Excitation Contribution : 6.7976 %
||T1||/||T2|| : 3.7028
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 | | 0.956858 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052886 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054965 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054077 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063141 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058440 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066042 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054371 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059375 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076981 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193083
Printed all double excitations greater than 0.052145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1900 %
Double Excitation Contribution : 26.8100 %
||T1||/||T2|| : 1.6523
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 | | 0.794797 |
| 7 1 | 1 1 | 1 | | 0.244642 |
| 7 1 | 2 2 | 10 | | -0.172727 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105399 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.312218 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121187 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.227232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.171102
Printed all double excitations greater than 0.103557
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= 0.852786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368460 10.026296
2 0.762710 20.754400
3 0.852890 23.208315
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= 0.852890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368459 10.026293
2 0.762710 20.754388
3 0.852889 23.208290
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.518762607123506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5453 %
Double Excitation Contribution : 7.4547 %
||T1||/||T2|| : 3.5234
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 | | 0.945616 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104455 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.163552 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.060268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192401
Printed all double excitations greater than 0.054607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2085 %
Double Excitation Contribution : 6.7915 %
||T1||/||T2|| : 3.7046
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 | | 0.956892 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052845 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054943 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.054054 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063055 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058397 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.066006 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054336 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059341 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076951 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193089
Printed all double excitations greater than 0.052121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3959 %
Double Excitation Contribution : 26.6041 %
||T1||/||T2|| : 1.6610
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 | | 0.796405 |
| 7 1 | 1 1 | 1 | | 0.243598 |
| 7 1 | 2 2 | 10 | | -0.173036 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.105486 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.310353 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.121278 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.225727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.171343
Printed all double excitations greater than 0.103158
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= 0.762710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368614 10.030509
2 0.763155 20.766509
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= 0.763155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368614 10.030494
2 0.763153 20.766459
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.608498236101170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6051 %
Double Excitation Contribution : 7.3949 %
||T1||/||T2|| : 3.5388
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 | | 0.945935 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103852 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162723 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2676 %
Double Excitation Contribution : 6.7324 %
||T1||/||T2|| : 3.7220
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 | | 0.957208 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.052376 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.054709 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.053884 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062239 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057862 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.065751 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054075 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.059095 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.076719 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.056432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051894
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369282 10.048662
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369281 10.048641
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.002370826857202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8205 %
Double Excitation Contribution : 7.1795 %
||T1||/||T2|| : 3.5956
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 | | 0.947071 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101715 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.159753 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.058866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192687
Printed all double excitations greater than 0.053589
*******************************************************************************
--------------------------
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= 0.845408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3180367061 8.6542190018
2 0.7482008872 20.3595818070
3 0.8162710107 22.2118640924
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053614876853075
@@ 7 2 -108.623450695758152
@@ 7 3 -108.555380572198601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4386 %
Double Excitation Contribution (+/-): 0.2949 % / 1.2665 %
||T1||/||T2|| : 7.9401
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 | | 0.971853 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032636 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059285 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033411 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution (+/-): 0.3356 % / 1.6829 %
||T1||/||T2|| : 6.9672
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 | | 0.969030 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044338 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032282 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034103 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030687 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4552 %
Double Excitation Contribution (+/-): 9.0191 % / 44.5257 %
||T1||/||T2|| : 0.9314
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 | | 0.619676 |
| 7 1 | 1 1 | 1 | | -0.196525 |
| 7 1 | 2 2 | 10 | | -0.153725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.281941 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.408332 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.455045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.136316
Printed all double excitations greater than 0.146349
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= 0.816271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318094 8.655774
2 0.748340 20.363377
3 0.817014 22.232078
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= 0.817014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318094 8.655771
2 0.748338 20.363325
3 0.817003 22.231776
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.554648808477268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4415 %
Double Excitation Contribution (+/-): 0.2943 % / 1.2641 %
||T1||/||T2|| : 7.9476
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 | | 0.971868 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032590 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059206 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033377 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9884 %
Double Excitation Contribution (+/-): 0.3344 % / 1.6772 %
||T1||/||T2|| : 6.9794
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 | | 0.969036 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.044085 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032215 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034054 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030635 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.035219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6099 %
Double Excitation Contribution (+/-): 8.7663 % / 43.6239 %
||T1||/||T2|| : 0.9533
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 | | 0.628426 |
| 7 1 | 1 1 | 1 | | -0.195258 |
| 7 1 | 2 2 | 10 | | -0.157944 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.277829 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.403959 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.449884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.138000
Printed all double excitations greater than 0.144762
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= 0.748338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318228 8.659428
2 0.748660 20.372071
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= 0.748660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318228 8.659427
2 0.748659 20.372051
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.622992475022031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4493 %
Double Excitation Contribution (+/-): 0.2929 % / 1.2578 %
||T1||/||T2|| : 7.9678
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 | | 0.971913 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032453 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.058985 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.033282 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0097 %
Double Excitation Contribution (+/-): 0.3322 % / 1.6581 %
||T1||/||T2|| : 7.0175
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 | | 0.969096 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.043383 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031977 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.033956 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030527 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.034671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198000
Printed all double excitations greater than 0.028215
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681010
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681005
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.052630517184909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4898 %
Double Excitation Contribution (+/-): 0.2860 % / 1.2242 %
||T1||/||T2|| : 8.0757
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 | | 0.972143 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031775 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057808 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032794 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024578
*******************************************************************************
--------------------------
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= 0.979336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3956565697 10.7663629337
2 0.4096155395 11.1462058229
3 0.9658513236 26.2821514557
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.975995013210621
@@ 8 2 -108.962036043456209
@@ 8 3 -108.405800259343380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4130 %
Double Excitation Contribution : 2.5870 %
||T1||/||T2|| : 6.1364
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 | | 0.685490 |
| 7 2 | 1 1 | 7 | | -0.685490 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.006434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9049 %
Double Excitation Contribution : 4.0951 %
||T1||/||T2|| : 4.8393
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 | | 0.682397 |
| 7 2 | 1 1 | 7 | | 0.682397 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074897 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043586 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074897 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2951 %
Double Excitation Contribution : 14.7049 %
||T1||/||T2|| : 2.4084
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 | | 0.642888 |
| 7 2 | 2 1 | 8 | | 0.642796 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095294 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095285 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.094152 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.094141 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088700 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088546 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105242 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105252 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088562 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.184711
Printed all double excitations greater than 0.076694
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= 0.965851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395733 10.768438
2 0.409713 11.148851
3 0.965947 26.284748
Converged root to diff. -0.000095 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.405704822018137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4130 %
Double Excitation Contribution : 2.5870 %
||T1||/||T2|| : 6.1364
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 | | 0.685490 |
| 7 2 | 1 1 | 7 | | -0.685490 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012561 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010255 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.016977 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014680 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009690 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008677 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.009972 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022534 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006973 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009690 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008677 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014346 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013425 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006870 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010678 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008753 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010678 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008753 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013425 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006870 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007643 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012561 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010255 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.009972 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022534 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006973 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009690 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.016977 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014680 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009690 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014346 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007643 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008238 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007450 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006656 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008812 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006668 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022057 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016835 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006923 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022057 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006923 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010378 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009238 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009690 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016835 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006971 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006971 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.023094 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006560 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012516 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012516 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008435 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023094 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006560 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008435 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011254 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008238 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007450 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006656 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008812 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006668 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016835 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016835 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022057 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006923 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022057 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006923 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010378 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009238 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009690 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012516 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006971 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008435 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006971 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012516 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023094 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006560 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.023094 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006560 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008435 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011254 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012561 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.011087 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018698 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009690 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014997 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011671 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010843 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009690 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006662 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017743 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010255 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007007 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.007140 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010375 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014346 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012449 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009847 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006456 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011245 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006910 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006781 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012561 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010843 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009690 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011671 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010255 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.011087 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018698 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009690 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.007140 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007007 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010375 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014346 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012449 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009847 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006456 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011245 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006910 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006781 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017743 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014997 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.006434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9085 %
Double Excitation Contribution : 4.0915 %
||T1||/||T2|| : 4.8416
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 | | 0.682407 |
| 7 2 | 1 1 | 7 | | 0.682407 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.074802 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.043563 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.074802 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.043563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3325 %
Double Excitation Contribution : 14.6675 %
||T1||/||T2|| : 2.4120
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 | | 0.643018 |
| 7 2 | 2 1 | 8 | | 0.642933 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.095234 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.095225 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.093874 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.093864 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.088620 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.088330 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.105143 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.105154 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.088341 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.088631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.184751
Printed all double excitations greater than 0.076596
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= 0.409713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398426 10.841729
2 0.412885 11.235175
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= 0.412885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398414 10.841410
2 0.412871 11.234797
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.958780359923708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution : 2.5691 %
||T1||/||T2|| : 6.1583
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 | | 0.685426 |
| 7 2 | 1 1 | 7 | | -0.685426 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0347 %
Double Excitation Contribution : 3.9653 %
||T1||/||T2|| : 4.9213
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 | | 0.682738 |
| 7 2 | 1 1 | 7 | | 0.682738 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.071379 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042964 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.071379 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039826
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398468 10.842861
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.973183744224869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution : 2.5691 %
||T1||/||T2|| : 6.1583
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 | | 0.685426 |
| 7 2 | 1 1 | 7 | | -0.685426 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012496 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.010163 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.017061 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.014874 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.009680 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008675 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.010047 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.022625 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.007053 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.009680 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008675 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014270 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013390 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006931 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.010642 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.008781 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.010642 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.008781 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013390 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006931 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | 0.007680 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012496 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.010163 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.010047 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.022625 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.007053 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.009680 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.017061 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.014874 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.009680 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014270 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | -0.007680 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008213 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | -0.007431 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006653 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008782 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006673 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.021947 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016701 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.006915 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021947 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006915 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010258 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.009134 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.009643 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.016701 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.006929 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006929 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.022984 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006543 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012491 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | -0.012491 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008424 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.022984 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.006543 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | 0.008424 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011213 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008213 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | 0.007431 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006653 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008782 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006673 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016701 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.016701 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021947 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006915 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.021947 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.006915 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010258 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.009134 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.009643 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | -0.012491 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006929 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008424 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.006929 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012491 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.022984 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.006543 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.022984 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006543 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | -0.008424 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011213 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012496 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.010562 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.018862 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.009680 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.014801 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011316 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.011111 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.009680 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006640 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017548 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010163 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.006971 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.006903 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010184 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014270 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.012253 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009705 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006440 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011127 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.006863 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | 0.006773 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012496 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.011111 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.009680 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011316 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010163 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.010562 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.018862 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.009680 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.006903 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.006971 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010184 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014270 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.012253 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009705 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006440 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011127 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.006863 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | -0.006773 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017548 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.014801 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006411
*******************************************************************************
--------------------------
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= 0.896637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3588241379 9.7641014789
2 0.3882481066 10.5647683987
3 0.7950593400 21.6346651693
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.012827445075288
@@ 8 2 -108.983403476280444
@@ 8 3 -108.576592242970023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1151 % / 0.5627 %
||T1||/||T2|| : 12.1054
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 | | 0.688280 |
| 7 2 | 1 1 | 7 | | 0.688280 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003442 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003442 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003767 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005044 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006789 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004504 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009136 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009013 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004504 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003398 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006548 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004052 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006548 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004052 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003398 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003985 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003767 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007017 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009136 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004726 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009013 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003298 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005044 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006789 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003985 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004183 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003637 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004521 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011291 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003475 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003371 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005587 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003584 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003329 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004997 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005390 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004525 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004755 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008367 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003523 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010853 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003437 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004924 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005370 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011311 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006306 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004064 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004442 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004454 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010509 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003609 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003803 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004163 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005301 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004183 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003637 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004521 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003329 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008367 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004997 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011291 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003584 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005390 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004525 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003475 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004755 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003371 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005587 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005370 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006306 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003523 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003803 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010853 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004454 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010509 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003609 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004064 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004442 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011311 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004163 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003437 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004924 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005301 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004897 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006455 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008413 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006465 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004475 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005132 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005090 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004974 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008627 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003575 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005093 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003434 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005105 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007194 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003743 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006260 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004220 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004938 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005638 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003597 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003425 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004897 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006455 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007017 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004726 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005090 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003298 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004974 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005132 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003575 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005093 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008413 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006465 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003434 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005105 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007194 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003743 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006260 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004220 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004938 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005638 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003597 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003425 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008627 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7972 %
Double Excitation Contribution (+/-): 0.1429 % / 1.0598 %
||T1||/||T2|| : 9.0632
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 | | -0.689963 |
| 7 2 | 1 1 | 7 | | 0.689963 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038265 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022127 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038265 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5289 %
Double Excitation Contribution (+/-): 0.6988 % / 96.7723 %
||T1||/||T2|| : 0.1611
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 | | -0.099211 |
| 8 1 | 1 2 | 4 | | 0.118666 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671232 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.031805
Printed all double excitations greater than 0.197455
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= 0.795059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359254 9.775791
2 0.388874 10.581800
3 0.797936 21.712948
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= 0.797936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359243 9.775513
2 0.388861 10.581438
3 0.797860 21.710887
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.573791136665463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3240 %
Double Excitation Contribution (+/-): 0.1147 % / 0.5614 %
||T1||/||T2|| : 12.1210
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 | | 0.688257 |
| 7 2 | 1 1 | 7 | | 0.688257 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003444 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003444 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003763 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005047 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006803 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004503 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009123 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009018 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004503 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003397 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006538 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004054 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006538 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004054 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003397 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003989 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003763 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006970 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009123 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004710 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009018 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005047 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006803 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003989 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004181 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003635 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004518 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003348 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011276 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003474 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003369 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005572 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003583 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003322 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004993 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005377 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004515 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004752 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008349 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003519 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010815 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003430 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004913 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005371 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011295 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006303 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004062 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004436 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004431 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010485 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003602 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003800 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004161 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005297 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004181 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003635 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004518 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003348 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003322 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008349 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004993 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011276 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003583 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005377 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004515 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003474 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004752 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003369 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005572 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005371 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006303 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003519 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003800 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010815 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004431 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010485 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003602 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004062 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004436 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011295 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004161 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003430 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004913 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005297 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004892 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006447 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008360 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006478 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004462 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005107 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005106 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004973 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008605 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003568 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005081 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003432 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005090 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007185 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003731 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006244 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004209 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004923 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005624 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003593 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003424 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004892 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006447 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006970 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004710 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005106 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004973 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005107 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003568 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005081 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008360 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006478 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003432 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005090 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007185 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003731 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006244 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004209 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004923 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005624 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003593 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003424 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008605 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.1425 % / 1.0514 %
||T1||/||T2|| : 9.0971
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 | | -0.689968 |
| 7 2 | 1 1 | 7 | | 0.689968 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.037873 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.022048 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.037873 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.022048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5650 %
Double Excitation Contribution (+/-): 0.6947 % / 96.7403 %
||T1||/||T2|| : 0.1623
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 | | -0.100250 |
| 8 1 | 1 2 | 4 | | 0.119282 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.671064 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.671064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.032031
Printed all double excitations greater than 0.197418
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= 0.388861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360682 9.814655
2 0.390938 10.637973
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= 0.390938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360676 9.814506
2 0.390931 10.637783
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.980720249230515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.1132 % / 0.5567 %
||T1||/||T2|| : 12.1762
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 | | 0.688178 |
| 7 2 | 1 1 | 7 | | 0.688178 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8353 %
Double Excitation Contribution (+/-): 0.1406 % / 1.0241 %
||T1||/||T2|| : 9.2119
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 | | -0.689986 |
| 7 2 | 1 1 | 7 | | 0.689986 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036592 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.021834 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036592 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.021834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021584
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.360676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.360755 9.816650
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.010896332453413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.1132 % / 0.5567 %
||T1||/||T2|| : 12.1762
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 | | 0.688178 |
| 7 2 | 1 1 | 7 | | 0.688178 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003452 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003452 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003750 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005063 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006840 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004498 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009082 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009023 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004498 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003391 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003296 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006505 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004056 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006505 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004056 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003391 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003296 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003996 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003750 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009082 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004659 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009023 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005063 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006840 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003996 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004172 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003625 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004509 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003349 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011225 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003468 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003340 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005512 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003578 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003297 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004975 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005336 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004482 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004742 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008294 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003279 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003502 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010691 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003400 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004875 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.005369 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011242 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006289 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004054 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004414 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004363 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.010409 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.003578 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003789 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004155 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005282 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004172 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003625 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004509 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003349 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003297 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008294 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004975 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011225 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003578 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005336 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004482 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003468 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004742 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003340 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005512 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003279 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.005369 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006289 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003502 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003789 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010691 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004363 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.010409 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.003578 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004054 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004414 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011242 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004155 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003400 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004875 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005282 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004873 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006419 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008189 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006513 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004413 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005010 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005148 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008527 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003549 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005045 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003422 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005041 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007153 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003678 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006181 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004167 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004876 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005580 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003580 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003421 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004873 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006419 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006820 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004659 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005148 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005010 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003549 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005045 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008189 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006513 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003422 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005041 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007153 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003678 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006181 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004167 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004876 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005580 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003580 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003421 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008527 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9869810955
Total MP2 energy: -109.3526164316
Total CC2 energy: -109.3581953024
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6779467 | 18.44787 | 148792.091 | 94.82 |
| ^1Ag | 2 | 0.7883464 | 21.45200 | 173022.024 | 96.57 |
| ^1Ag | 3 | 0.8140438 | 22.15126 | 178661.957 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6300844 | 17.14547 | 138287.550 | 98.54 |
| ^3Ag | 2 | 0.7452570 | 20.27947 | 163564.998 | 98.98 |
| ^3Ag | 3 | 0.7892130 | 21.47558 | 173212.239 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 |
| ^1B3u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 |
| ^1B3u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 |
| ^3B3u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 |
| ^3B3u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5315020 | 14.46291 | 116651.209 | 93.35 |
| ^1B2u | 2 | 0.7317733 | 19.91256 | 160605.675 | 97.03 |
| ^1B2u | 3 | 0.7561280 | 20.57529 | 165950.917 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4338571 | 11.80585 | 95220.623 | 98.59 |
| ^3B2u | 2 | 0.7029972 | 19.12953 | 154290.049 | 99.06 |
| ^3B2u | 3 | 0.7511078 | 20.43868 | 164849.104 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8215588 | 22.35575 | 180311.315 | 96.89 |
| ^1B1g | 2 | 0.8260207 | 22.47717 | 181290.586 | 97.12 |
| ^1B1g | 3 | 1.2074729 | 32.85701 | 265009.670 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8084494 | 21.99903 | 177434.139 | 99.19 |
| ^3B1g | 2 | 0.8267757 | 22.49771 | 181456.292 | 99.08 |
| ^3B1g | 3 | 1.1990428 | 32.62762 | 263159.481 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4313721 | 11.73823 | 94675.227 | 97.84 |
| ^1B1u | 2 | 0.6128110 | 16.67543 | 134496.459 | 97.26 |
| ^1B1u | 3 | 0.6951418 | 18.91577 | 152565.979 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3327143 | 9.05362 | 73022.338 | 99.52 |
| ^3B1u | 2 | 0.3741769 | 10.18187 | 82122.338 | 99.50 |
| ^3B1u | 3 | 0.6635943 | 18.05732 | 145642.122 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 |
| ^1B2g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 |
| ^1B2g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 |
| ^3B2g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 |
| ^3B2g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3728346 | 10.14534 | 81827.727 | 95.50 |
| ^1B3g | 2 | 0.7840013 | 21.33376 | 172068.386 | 96.51 |
| ^1B3g | 3 | 0.8652671 | 23.54512 | 189904.172 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3236875 | 8.80799 | 71041.196 | 98.88 |
| ^3B3g | 2 | 0.7674979 | 20.88468 | 168446.327 | 98.95 |
| ^3B3g | 3 | 0.8544151 | 23.24982 | 187522.432 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4119070 | 11.20856 | 90403.138 | 98.19 |
| ^1Au | 2 | 0.4313718 | 11.73822 | 94675.173 | 97.84 |
| ^1Au | 3 | 0.9997754 | 27.20527 | 219425.334 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3741774 | 10.18189 | 82122.447 | 99.50 |
| ^3Au | 2 | 0.4107876 | 11.17810 | 90157.465 | 99.33 |
| ^3Au | 3 | 0.9879272 | 26.88287 | 216824.962 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6802486465
2 ^1Ag -108.5698489464
3 ^1Ag -108.5441515240
1 ^3Ag -108.7281108576
2 ^3Ag -108.6129383276
3 ^3Ag -108.5689822629
1 ^1B3u -108.8266932838
2 ^1B3u -108.6264219967
3 ^1B3u -108.6020672822
1 ^3B3u -108.9243382169
2 ^3B3u -108.6551981084
3 ^3B3u -108.6070875098
1 ^1B2u -108.8266932838
2 ^1B2u -108.6264219967
3 ^1B2u -108.6020672822
1 ^3B2u -108.9243382169
2 ^3B2u -108.6551981084
3 ^3B2u -108.6070875098
1 ^1B1g -108.5366364936
2 ^1B1g -108.5321746048
3 ^1B1g -108.1507223887
1 ^3B1g -108.5497458744
2 ^3B1g -108.5314195947
3 ^3B1g -108.1591524715
1 ^1B1u -108.9268232242
2 ^1B1u -108.7453843391
3 ^1B1u -108.6630535487
1 ^3B1u -109.0254810463
2 ^3B1u -108.9840183960
3 ^3B1u -108.6946009620
1 ^1B2g -108.9853607411
2 ^1B2g -108.5741940440
3 ^1B2g -108.4929282200
1 ^3B2g -109.0345077959
2 ^3B2g -108.5906973585
3 ^3B2g -108.5037802264
1 ^1B3g -108.9853607411
2 ^1B3g -108.5741940440
3 ^1B3g -108.4929282200
1 ^3B3g -109.0345077959
2 ^3B3g -108.5906973585
3 ^3B3g -108.5037802264
1 ^1Au -108.9462882933
2 ^1Au -108.9268234718
3 ^1Au -108.3584199086
1 ^3Au -108.9840178993
2 ^3Au -108.9474076629
3 ^3Au -108.3702680767
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3581953024
Total CCSD energy: -109.3535791106
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6816063 | 18.54745 | 149595.294 | 93.71 |
| ^1Ag | 2 | 0.7773350 | 21.15236 | 170605.321 | 89.37 |
| ^1Ag | 3 | 0.8267886 | 22.49806 | 181459.121 | 78.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6325084 | 17.21143 | 138819.542 | 98.53 |
| ^3Ag | 2 | 0.7424467 | 20.20300 | 162948.222 | 98.63 |
| ^3Ag | 3 | 0.7786542 | 21.18826 | 170894.848 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 |
| ^1B3u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 |
| ^1B3u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 |
| ^3B3u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 |
| ^3B3u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5187614 | 14.11622 | 113854.973 | 87.62 |
| ^1B2u | 2 | 0.7217074 | 19.63866 | 158396.473 | 95.87 |
| ^1B2u | 3 | 0.7564374 | 20.58371 | 166018.828 | 93.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4287908 | 11.66799 | 94108.698 | 98.17 |
| ^3B2u | 2 | 0.6951308 | 18.91547 | 152563.572 | 98.93 |
| ^3B2u | 3 | 0.7441067 | 20.24817 | 163312.549 | 96.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8019425 | 21.82197 | 176006.042 | 92.21 |
| ^1B1g | 2 | 0.8089141 | 22.01167 | 177536.122 | 94.13 |
| ^1B1g | 3 | 0.8522481 | 23.19085 | 187046.825 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7919809 | 21.55090 | 173819.709 | 97.49 |
| ^3B1g | 2 | 0.8072647 | 21.96679 | 177174.127 | 97.56 |
| ^3B1g | 3 | 0.8317903 | 22.63416 | 182556.861 | 14.70 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4178487 | 11.37024 | 91707.192 | 96.50 |
| ^1B1u | 2 | 0.6115847 | 16.64207 | 134227.322 | 96.25 |
| ^1B1u | 3 | 0.7028265 | 19.12488 | 154252.582 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3164049 | 8.60981 | 69442.837 | 99.43 |
| ^3B1u | 2 | 0.3620830 | 9.85278 | 79468.030 | 99.38 |
| ^3B1u | 3 | 0.6652929 | 18.10354 | 146014.916 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 |
| ^1B2g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 |
| ^1B2g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 |
| ^3B2g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 |
| ^3B2g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3712459 | 10.10211 | 81479.052 | 94.23 |
| ^1B3g | 2 | 0.7734041 | 21.04540 | 169742.571 | 94.88 |
| ^1B3g | 3 | 0.8640717 | 23.51259 | 189641.817 | 90.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3206400 | 8.72506 | 70372.348 | 98.75 |
| ^3B3g | 2 | 0.7578810 | 20.62299 | 166335.658 | 98.59 |
| ^3B3g | 3 | 0.8454081 | 23.00473 | 185545.633 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4020362 | 10.93996 | 88236.743 | 97.56 |
| ^1Au | 2 | 0.4178488 | 11.37024 | 91707.212 | 96.50 |
| ^1Au | 3 | 0.9793359 | 26.64909 | 214939.382 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3620833 | 9.85279 | 79468.102 | 99.38 |
| ^3Au | 2 | 0.3958470 | 10.77155 | 86878.383 | 99.00 |
| ^3Au | 3 | 0.8966372 | 24.39874 | 196789.121 | 4.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6719727917
2 ^1Ag -108.5762440651
3 ^1Ag -108.5267905111
1 ^3Ag -108.7210707331
2 ^3Ag -108.6111323755
3 ^3Ag -108.5749248833
1 ^1B3u -108.8348176789
2 ^1B3u -108.6318716691
3 ^1B3u -108.5971416660
1 ^3B3u -108.9247883277
2 ^3B3u -108.6584483231
3 ^3B3u -108.6094723796
1 ^1B2u -108.8348176789
2 ^1B2u -108.6318716691
3 ^1B2u -108.5971416660
1 ^3B2u -108.9247883277
2 ^3B2u -108.6584483231
3 ^3B2u -108.6094723796
1 ^1B1g -108.5516365686
2 ^1B1g -108.5446650113
3 ^1B1g -108.5013310584
1 ^3B1g -108.5615982363
2 ^3B1g -108.5463143823
3 ^3B1g -108.5217888432
1 ^1B1u -108.9357303927
2 ^1B1u -108.7419944278
3 ^1B1u -108.6507526268
1 ^3B1u -109.0371742594
2 ^3B1u -108.9914961193
3 ^3B1u -108.6882861953
1 ^1B2g -108.9823332282
2 ^1B2g -108.5801750442
3 ^1B2g -108.4895074061
1 ^3B2g -109.0329390986
2 ^3B2g -108.5956980795
3 ^3B2g -108.5081709928
1 ^1B3g -108.9823332282
2 ^1B3g -108.5801750442
3 ^1B3g -108.4895074061
1 ^3B3g -109.0329390986
2 ^3B3g -108.5956980795
3 ^3B3g -108.5081709928
1 ^1Au -108.9515429241
2 ^1Au -108.9357303025
3 ^1Au -108.3742432198
1 ^3Au -108.9914957914
2 ^3Au -108.9577320658
3 ^3Au -108.4569418926
Total SCF energy: -108.9869810955
Total RSTAR energy: -109.3535791106
Total CC3 energy: -109.3716515829
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6765732 | 18.41049 | 148490.650 | 91.02 |
| ^1Ag | 2 | 0.7357924 | 20.02193 | 161487.755 | 17.12 |
| ^1Ag | 3 | 0.7709496 | 20.97861 | 169203.884 | 12.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6286575 | 17.10664 | 137974.370 | 98.14 |
| ^3Ag | 2 | 0.7386548 | 20.09982 | 162115.978 | 98.23 |
| ^3Ag | 3 | 0.7714628 | 20.99257 | 169316.514 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 |
| ^1B3u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 |
| ^1B3u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 |
| ^3B3u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 |
| ^3B3u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5114276 | 13.91665 | 112245.388 | 81.44 |
| ^1B2u | 2 | 0.7122478 | 19.38125 | 156320.317 | 94.78 |
| ^1B2u | 3 | 0.7483509 | 20.36366 | 164244.038 | 83.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4274544 | 11.63163 | 93815.391 | 97.50 |
| ^3B2u | 2 | 0.6875283 | 18.70860 | 150895.014 | 98.56 |
| ^3B2u | 3 | 0.7021088 | 19.10535 | 154095.065 | 31.28 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7447034 | 20.26441 | 163443.497 | 0.71 |
| ^1B1g | 2 | 0.7914008 | 21.53511 | 173692.398 | 86.71 |
| ^1B1g | 3 | 0.7984051 | 21.72571 | 175229.658 | 89.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7177668 | 19.53143 | 157531.600 | 0.03 |
| ^3B1g | 2 | 0.7417421 | 20.18383 | 162793.583 | 10.79 |
| ^3B1g | 3 | 0.7856457 | 21.37851 | 172429.291 | 70.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4128705 | 11.23478 | 90614.606 | 96.03 |
| ^1B1u | 2 | 0.5903535 | 16.06434 | 129567.609 | 95.75 |
| ^1B1u | 3 | 0.6976497 | 18.98402 | 153116.418 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3168836 | 8.62284 | 69547.916 | 99.37 |
| ^3B1u | 2 | 0.3607647 | 9.81691 | 79178.709 | 99.33 |
| ^3B1u | 3 | 0.6603474 | 17.96897 | 144929.490 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 |
| ^1B2g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 |
| ^1B2g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 |
| ^3B2g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 |
| ^3B2g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3692808 | 10.04864 | 81047.757 | 92.82 |
| ^1B3g | 2 | 0.7631533 | 20.76646 | 167492.798 | 93.27 |
| ^1B3g | 3 | 0.8528890 | 23.20829 | 187187.492 | 73.40 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3190211 | 8.68100 | 70017.030 | 98.49 |
| ^3B3g | 2 | 0.7486591 | 20.37205 | 164311.680 | 98.01 |
| ^3B3g | 3 | 0.8170028 | 22.23178 | 179311.381 | 47.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3984678 | 10.84286 | 87453.581 | 97.43 |
| ^1Au | 2 | 0.4128712 | 11.23480 | 90614.759 | 96.03 |
| ^1Au | 3 | 0.9659468 | 26.28475 | 212000.807 | 85.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3607553 | 9.81665 | 79176.625 | 99.33 |
| ^3Au | 2 | 0.3909313 | 10.63778 | 85799.510 | 98.84 |
| ^3Au | 3 | 0.7978604 | 21.71089 | 175110.126 | 2.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6950783955
2 ^1Ag -108.6358592246
3 ^1Ag -108.6007019558
1 ^3Ag -108.7429940902
2 ^3Ag -108.6329968321
3 ^3Ag -108.6001887745
1 ^1B3u -108.8602239579
2 ^1B3u -108.6594038069
3 ^1B3u -108.6233006772
1 ^3B3u -108.9441972075
2 ^3B3u -108.6841233059
3 ^3B3u -108.6695427992
1 ^1B2u -108.8602239579
2 ^1B2u -108.6594038069
3 ^1B2u -108.6233006772
1 ^3B2u -108.9441972075
2 ^3B2u -108.6841233059
3 ^3B2u -108.6695427992
1 ^1B1g -108.6269482085
2 ^1B1g -108.5802507810
3 ^1B1g -108.5732465052
1 ^3B1g -108.6538847956
2 ^3B1g -108.6299094351
3 ^3B1g -108.5860059182
1 ^1B1u -108.9587810544
2 ^1B1u -108.7812981111
3 ^1B1u -108.6740018433
1 ^3B1u -109.0547679600
2 ^3B1u -109.0108868385
3 ^3B1u -108.7113042308
1 ^1B2g -109.0023708269
2 ^1B2g -108.6084982361
3 ^1B2g -108.5187626071
1 ^3B2g -109.0526305172
2 ^3B2g -108.6229924750
3 ^3B2g -108.5546488085
1 ^1B3g -109.0023708269
2 ^1B3g -108.6084982361
3 ^1B3g -108.5187626071
1 ^3B3g -109.0526305172
2 ^3B3g -108.6229924750
3 ^3B3g -108.5546488085
1 ^1Au -108.9731837442
2 ^1Au -108.9587803599
3 ^1Au -108.4057048220
1 ^3Au -109.0108963325
2 ^3Au -108.9807202492
3 ^3Au -108.5737911367
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7527.574 1796.104
Date and time (Linux) : Wed Oct 9 09:55:10 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 5 minutes 28 seconds
Total wall time used in DALTON: 29 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 09:55:10 2019
Host name : nazare090.cluster
Reference in New Issue Copy Permalink