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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.50000000 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 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 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 0.33 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 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 -108.508985011 1.59D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011203
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.627902979 2.63D-01 -1.19D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011980
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.631942602 6.45D-02 -4.04D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012264
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.632374266 1.31D-02 -4.32D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011713
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.632394078 2.77D-03 -1.98D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011771
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.632394893 4.90D-04 -8.15D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011733
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.632394918 5.58D-05 -2.47D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011736
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.632394918 7.92D-06 -3.81D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011736
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.632394918 6.45D-07 -7.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.632394918208 6.45D-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 -15.79828493 -1.20028999 -0.56299438 0.38578585 0.60005830
1.10541070 1.59444527 1.81488297 2.73386614 3.80587781
3.94453888 4.71988211 5.35352725 5.97079876 8.13752904
11.64299963
2 B3u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
4.13295601 4.87184359 5.45065760
3 B2u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380
4.13295601 4.87184359 5.45065760
4 B1g 1.10541070 3.94453888 4.71988211
5 B1u -15.79766149 -0.91021357 0.21542045 0.50037215 0.78670025
1.35578433 1.88733698 1.92930652 3.75273505 4.43415053
4.85820532 4.95235321 5.81242760 8.35350298 8.72478525
11.76281216
6 B2g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
4.76483402 5.39426854 5.77396153
7 B3g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469
4.76483402 5.39426854 5.77396153
8 Au 1.35578433 4.43415053 4.85820532
E(LUMO) : -0.01789561 au (symmetry 7)
- E(HOMO) : -0.46974258 au (symmetry 3)
------------------------------------------
gap : 0.45184698 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.149 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.632394918208
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.965728251541
@ Final gradient norm: 0.000000644631
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0049 0.0020 -0.0205 -0.0276 0.0000 0.0879
2 N :s -0.0098 0.6539 0.1964 0.2416 -0.0856 0.0000 0.3996
3 N :s 0.0025 0.0059 -0.0019 0.5748 -0.0764 -0.0000 -0.4373
4 N :s 0.0005 -0.0701 0.1098 -2.3098 0.1010 -0.0000 0.9873
5 N :pz -0.0031 -0.1295 0.6569 0.0874 -0.0116 -0.0000 -0.0168
6 N :pz 0.0022 -0.0050 -0.0092 0.0749 1.1434 0.0000 0.7409
7 N :pz 0.0007 0.0230 -0.0265 -0.1098 -1.0461 -0.0000 -0.5437
8 N :dxx 0.0007 -0.0009 0.0020 0.0632 -0.0011 0.0078 -0.0564
9 N :dyy 0.0007 -0.0009 0.0020 0.0632 -0.0011 -0.0078 -0.0564
10 N :dzz 0.0008 0.0043 -0.0057 0.0627 -0.0113 -0.0000 -0.0358
11 N :dxx 0.0014 -0.0018 -0.0010 0.4154 -0.0426 -0.3370 -0.5763
12 N :dyy 0.0014 -0.0018 -0.0010 0.4154 -0.0426 0.3370 -0.5763
13 N :dzz 0.0015 0.0112 -0.0210 0.4285 -0.1020 -0.0000 0.0758
14 N :fxxz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 0.0072 -0.0508
15 N :fyyz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 -0.0072 -0.0508
16 N :fzzz -0.0001 -0.0011 0.0016 -0.0045 -0.0774 -0.0000 -0.0374
Orbital 8 9 10 11 12 13
1 N :s 0.5616 0.0212 0.2189 -0.0000 -0.0000 -0.0134
2 N :s 2.7676 -0.0103 0.5983 -0.0000 -0.0000 0.0631
3 N :s -0.8625 0.0279 -0.2583 0.0000 0.0000 0.1568
4 N :s 0.7574 -0.0374 -0.2249 0.0000 0.0000 -0.2382
5 N :pz 0.1377 3.1965 -0.0081 0.0000 0.0000 0.6594
6 N :pz -0.4896 -4.7272 0.9978 -0.0000 -0.0000 -3.2071
7 N :pz 0.0841 -0.2737 -0.1466 0.0000 0.0000 0.3529
8 N :dxx -0.1234 -0.0036 -0.1298 -0.0232 -0.4102 -0.2052
9 N :dyy -0.1234 -0.0036 -0.1298 0.0232 0.4102 -0.2052
10 N :dzz -0.1292 -0.0086 0.1440 -0.0000 0.0000 0.3974
11 N :dxx -0.6971 0.0791 0.0260 -0.0185 0.1935 0.2142
12 N :dyy -0.6971 0.0791 0.0260 0.0185 -0.1935 0.2142
13 N :dzz -0.8034 -0.0297 -0.1495 -0.0000 0.0000 -0.2173
14 N :fxxz 0.0436 0.2863 0.0515 -0.3422 0.0294 0.3814
15 N :fyyz 0.0436 0.2863 0.0515 0.3422 -0.0294 0.3814
16 N :fzzz 0.0184 0.3394 -0.2989 0.0000 0.0000 0.4420
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
2 N :px -0.0241 -1.1101 0.0125 4.7481 -0.7553 0.0000 -0.4346
3 N :px 0.0493 0.8816 -0.0493 0.4111 0.0015 0.0000 -0.0124
4 N :dxz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 -0.0000 0.8250
5 N :dxz -0.0317 0.0623 0.6030 0.0899 0.1226 0.0000 -0.3811
6 N :fxxx 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
7 N :fxyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
8 N :fxzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
Orbital 8
1 N :px -0.8517
2 N :px 4.8475
3 N :px -0.2437
4 N :dxz 0.0462
5 N :dxz 0.0181
6 N :fxxx -0.6918
7 N :fxyy -0.6918
8 N :fxzz -0.6865
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315
2 N :py -0.0241 -1.1101 0.0125 4.7481 -0.7553 -0.0000 -0.4346
3 N :py 0.0493 0.8816 -0.0493 0.4111 0.0015 -0.0000 -0.0124
4 N :dyz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 0.0000 0.8250
5 N :dyz -0.0317 0.0623 0.6030 0.0899 0.1226 -0.0000 -0.3811
6 N :fxxy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345
7 N :fyyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345
8 N :fyzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950
Orbital 8
1 N :py -0.8517
2 N :py 4.8475
3 N :py -0.2437
4 N :dyz 0.0462
5 N :dyz 0.0181
6 N :fxxy -0.6918
7 N :fyyy -0.6918
8 N :fyzz -0.6865
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0155 0.0463 0.8205
2 N :dxy 0.6741 0.0371 -0.3870
3 N :fxyz -0.0145 0.6844 -0.0587
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7045 0.0005 0.0158 0.0300 -0.1722 0.0000 -0.4932
2 N :s -0.0113 0.7196 -0.3030 -0.0044 -0.8169 0.0000 -2.3547
3 N :s 0.0031 0.0149 -0.0621 -0.4649 -0.6994 -0.0000 0.9057
4 N :s -0.0014 -0.0198 -0.5135 1.7942 6.8113 0.0000 -0.7337
5 N :pz -0.0043 0.1875 0.6746 -0.4764 0.2049 -0.0000 -0.7149
6 N :pz 0.0056 -0.0144 -0.1203 -0.2851 0.5195 0.0000 0.3913
7 N :pz 0.0024 -0.0186 0.7409 0.7476 -3.0302 -0.0000 -0.3122
8 N :dxx 0.0009 0.0021 -0.0128 -0.0538 -0.0525 0.0049 0.1297
9 N :dyy 0.0009 0.0021 -0.0128 -0.0538 -0.0525 -0.0049 0.1297
10 N :dzz 0.0010 -0.0005 0.0022 -0.0439 -0.0822 -0.0000 0.0981
11 N :dxx 0.0018 0.0047 -0.0350 -0.3091 -0.5971 -0.3794 0.6547
12 N :dyy 0.0018 0.0047 -0.0350 -0.3091 -0.5971 0.3794 0.6547
13 N :dzz 0.0007 0.0017 -0.0521 -0.4769 -0.4633 -0.0000 1.2131
14 N :fxxz -0.0004 0.0007 0.0083 0.0145 -0.0242 -0.0059 -0.0277
15 N :fyyz -0.0004 0.0007 0.0083 0.0145 -0.0242 0.0059 -0.0277
16 N :fzzz -0.0001 0.0007 0.0098 0.0283 -0.0353 -0.0000 -0.0581
Orbital 8 9 10 11 12
1 N :s 0.0843 -0.0317 -0.0000 -0.0000 -0.0424
2 N :s 0.6644 -0.2582 -0.0000 -0.0000 -0.2119
3 N :s -0.7433 0.1569 0.0000 0.0000 0.2658
4 N :s 5.5169 -0.2121 -0.0000 0.0000 -2.3406
5 N :pz -0.5408 2.6081 -0.0000 0.0000 -0.1334
6 N :pz 0.3482 -4.1301 0.0000 -0.0000 -0.3650
7 N :pz -2.3112 -0.7370 0.0000 -0.0000 1.3252
8 N :dxx -0.0747 -0.0004 -0.1240 -0.4000 -0.2035
9 N :dyy -0.0747 -0.0004 0.1240 0.4000 -0.2035
10 N :dzz -0.1010 0.0446 -0.0000 0.0000 0.5311
11 N :dxx -0.9543 0.1102 0.0349 0.2357 0.4111
12 N :dyy -0.9543 0.1102 -0.0349 -0.2357 0.4111
13 N :dzz 0.1154 0.6497 0.0000 0.0000 -0.3871
14 N :fxxz -0.0237 0.0615 0.3460 -0.1224 0.1046
15 N :fyyz -0.0237 0.0615 -0.3460 0.1224 0.1046
16 N :fzzz -0.0371 0.2916 -0.0000 0.0000 0.1383
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7039 -0.1796 -0.2748 -3.1923 -0.0000 -0.2129 -0.0707
2 N :px -0.0885 -1.1036 0.4115 4.9368 0.0000 0.0667 1.7154
3 N :px 0.1929 1.3442 -0.4656 0.2183 -0.0000 -0.0525 -0.4627
4 N :dxz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
5 N :dxz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
6 N :fxxx 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
7 N :fxyy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
8 N :fxzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
Orbital 8
1 N :px -1.4292
2 N :px 5.6157
3 N :px -0.1736
4 N :dxz 0.1988
5 N :dxz -0.4254
6 N :fxxx -0.7742
7 N :fxyy -0.7742
8 N :fxzz -0.4372
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7039 -0.1796 -0.2748 -3.1923 0.0000 -0.2129 -0.0707
2 N :py -0.0885 -1.1036 0.4115 4.9368 -0.0000 0.0667 1.7154
3 N :py 0.1929 1.3442 -0.4656 0.2183 0.0000 -0.0525 -0.4627
4 N :dyz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896
5 N :dyz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444
6 N :fxxy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880
7 N :fyyy 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880
8 N :fyzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710
Orbital 8
1 N :py -1.4292
2 N :py 5.6157
3 N :py -0.1736
4 N :dyz 0.1988
5 N :dyz -0.4254
6 N :fxxy -0.7742
7 N :fyyy -0.7742
8 N :fyzz -0.4372
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0098 -0.2480 0.7999
2 N :dxy 0.7587 0.0698 -0.4714
3 N :fxyz 0.0118 0.6919 0.2447
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7983
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7977
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 : -109.2194203602990683
Iter. 1: Coupled cluster CC2 energy : -109.2166223530537508
Iter. 2: Coupled cluster CC2 energy : -109.2520580561185852
Iter. 3: Coupled cluster CC2 energy : -109.2635970188179613
Iter. 4: Coupled cluster CC2 energy : -109.2639325902549956
Iter. 5: Coupled cluster CC2 energy : -109.2640329060118773
Iter. 6: Coupled cluster CC2 energy : -109.2640327212167222
Iter. 7: Coupled cluster CC2 energy : -109.2640409048737808
Iter. 8: Coupled cluster CC2 energy : -109.2640429302132645
Iter. 9: Coupled cluster CC2 energy : -109.2640419698848717
Iter. 10: Coupled cluster CC2 energy : -109.2640422056811502
Iter. 11: Coupled cluster CC2 energy : -109.2640420888632491
Iter. 12: Coupled cluster CC2 energy : -109.2640420901215919
CC2 energy converged to within 0.10D-07 is -109.264042090122
Final 2-norm of the CC vector function: 1.29538546D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total MP2 energy: -109.2194203603
Total CC2 energy: -109.2640420901
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6271944803 17.0668299773
2 0.6284505304 17.1010088403
3 0.7148418150 19.4518352766
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.636847609839393
@@ 1 2 -108.635591559697872
@@ 1 3 -108.549200275147641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7912 %
Double Excitation Contribution : 12.2088 %
||T1||/||T2|| : 2.6816
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 | | -0.777985 |
| 5 5 | 1 1 | 41 | | -0.481750 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.070214 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.131934 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.131931 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.082343 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.104795 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.104796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.187394
Printed all double excitations greater than 0.069882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7636 %
Double Excitation Contribution : 9.2364 %
||T1||/||T2|| : 3.1348
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 | | 0.778542 |
| 5 5 | 1 1 | 41 | | -0.509197 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.086102 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.065750 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.073537 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.074913 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.065750 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.073537 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.074908 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087676 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.190540
Printed all double excitations greater than 0.060783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3178 %
Double Excitation Contribution : 35.6822 %
||T1||/||T2|| : 1.3426
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 | | 0.179116 |
| 1 1 | 2 2 | 15 | | -0.186345 |
| 2 2 | 1 1 | 27 | | -0.507398 |
| 3 3 | 1 1 | 34 | | -0.507411 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.244796 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.416289 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.244797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.160397
Printed all double excitations greater than 0.119469
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5729332117 15.5903057491
2 0.6120085072 16.6535986290
3 0.7171803974 19.5154713421
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.691108878462217
@@ 1 2 -108.652033582928311
@@ 1 3 -108.546861692699864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6229 %
Double Excitation Contribution (+/-): 1.4486 % / 2.9285 %
||T1||/||T2|| : 4.6740
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 | | 0.401050 |
| 5 5 | 1 1 | 41 | | 0.868818 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.052537 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.062959 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.081425 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.052537 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.062959 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.081425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0115 %
Double Excitation Contribution (+/-): 1.1781 % / 1.8104 %
||T1||/||T2|| : 5.6975
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 | | -0.881521 |
| 5 5 | 1 1 | 41 | | 0.358801 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.038964 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.038964 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.039752 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.038340 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.039752 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.038340 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.039374 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.051451 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.051451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6563 %
Double Excitation Contribution (+/-): 6.1083 % / 1.2354 %
||T1||/||T2|| : 3.5521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.650436 |
| 3 3 | 1 1 | 34 | | -0.650436 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.227736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054198
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
1 7.58177563D-01 2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 7.58177563D-01-2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.75817756
2 0.75817756
3 0.99697522
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00251468
2 -0.00251468
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564112713 12.4195824610
2 0.6599577034 17.9583626293
3 0.7407070299 20.1556635775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.807630818824194
@@ 2 2 -108.604084386730548
@@ 2 3 -108.523335060226401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2589 %
Double Excitation Contribution : 20.7411 %
||T1||/||T2|| : 1.9548
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 | | 0.868588 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.255036 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210184 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.158254 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.115360 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.118539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.178055
Printed all double excitations greater than 0.091085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9330 %
Double Excitation Contribution : 5.0670 %
||T1||/||T2|| : 4.3284
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 | | 0.972413 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063616 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045522 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.087619 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.055125 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.094548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8008 %
Double Excitation Contribution : 11.1992 %
||T1||/||T2|| : 2.8159
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 | | -0.897881 |
| 6 5 | 1 1 | 31 | | 0.252410 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.134206 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.117857 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.113216 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.097858 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.088823 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.085322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188468
Printed all double excitations greater than 0.066930
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3934602263 10.7065973899
2 0.6373716110 17.3437637927
3 0.7255116734 19.7421768937
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.870581863796829
@@ 2 2 -108.626670479075244
@@ 2 3 -108.538530416723233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4403 %
Double Excitation Contribution (+/-): 1.1487 % / 3.4110 %
||T1||/||T2|| : 4.5750
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 | | 0.965155 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075620 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.073984 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094699 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.054199 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.060855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4555 %
Double Excitation Contribution (+/-): 0.4897 % / 1.0548 %
||T1||/||T2|| : 7.9840
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 | | 0.979362 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.037640 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.041011 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.025280 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.025583 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.037643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6045 %
Double Excitation Contribution (+/-): 1.4811 % / 3.9145 %
||T1||/||T2|| : 4.1874
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 | | -0.934922 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.113417 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.081466 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.083917 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.056387 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.047607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.194530
Printed all double excitations greater than 0.046456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564113659 12.4195850352
2 0.6599576217 17.9583604073
3 0.7407056012 20.1556247021
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.807630724223571
@@ 3 2 -108.604084468388919
@@ 3 3 -108.523336488872530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2592 %
Double Excitation Contribution : 20.7408 %
||T1||/||T2|| : 1.9548
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 | | 0.868589 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210184 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.255022 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.118542 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.115370 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.158257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.178055
Printed all double excitations greater than 0.091084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9330 %
Double Excitation Contribution : 5.0670 %
||T1||/||T2|| : 4.3284
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 | | 0.972413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063614 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045521 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.087622 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.094551 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.055123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8014 %
Double Excitation Contribution : 11.1986 %
||T1||/||T2|| : 2.8160
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 | | -0.897880 |
| 7 5 | 1 1 | 31 | | 0.252424 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.117854 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.134176 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.097852 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.113211 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.085325 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.088826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188469
Printed all double excitations greater than 0.066929
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3934608743 10.7066150218
2 0.6373709935 17.3437469874
3 0.7255093213 19.7421128901
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.870581215836765
@@ 3 2 -108.626671096660104
@@ 3 3 -108.538532768811876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4404 %
Double Excitation Contribution (+/-): 1.1487 % / 3.4108 %
||T1||/||T2|| : 4.5751
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 | | 0.965154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.094695 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075622 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.060855 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.054188 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.073980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4553 %
Double Excitation Contribution (+/-): 0.4898 % / 1.0549 %
||T1||/||T2|| : 7.9836
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 | | 0.979360 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.041016 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.037648 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.025283 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.025584 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.037645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6036 %
Double Excitation Contribution (+/-): 1.4814 % / 3.9150 %
||T1||/||T2|| : 4.1870
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 | | 0.934921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083914 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.113440 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.047609 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.056390 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.081488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046460
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7258312889 19.7508740744
2 0.7343632678 19.9830410288
3 0.9031232951 24.5752349707
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.538210801203661
@@ 4 2 -108.529678822358321
@@ 4 3 -108.360918795068329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1873 %
Double Excitation Contribution : 34.8127 %
||T1||/||T2|| : 1.3684
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 | | -0.563742 |
| 3 2 | 1 1 | 7 | | -0.563746 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.289762 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.249409 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.289759 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.249407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.161477
Printed all double excitations greater than 0.118005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7252 %
Double Excitation Contribution : 33.2748 %
||T1||/||T2|| : 1.4161
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 | | -0.570576 |
| 3 2 | 1 1 | 7 | | 0.570591 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.264340 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.264340 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.264332 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.264333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.163371
Printed all double excitations greater than 0.115369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution : 99.9837 %
||T1||/||T2|| : 0.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009016 |
| 3 2 | 5 1 | 11 | | 0.009018 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499962 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499950 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499954 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002550
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7281590621 19.8142160041
2 0.7334312673 19.9576800070
3 0.9035536016 24.5869442069
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.535883028044452
@@ 4 2 -108.530610822789981
@@ 4 3 -108.360488488539644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3440 %
Double Excitation Contribution (+/-): 0.6332 % / 9.0229 %
||T1||/||T2|| : 3.0588
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 | | 0.664534 |
| 3 2 | 1 1 | 7 | | 0.664470 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.147523 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.123450 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.147539 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.123462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.190099
Printed all double excitations greater than 0.062148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1912 %
Double Excitation Contribution (+/-): 0.6433 % / 11.1656 %
||T1||/||T2|| : 2.7328
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 | | -0.656007 |
| 3 2 | 1 1 | 7 | | 0.655933 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.175723 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.126515 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.175739 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.126529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.187820
Printed all double excitations greater than 0.068728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9755 %
||T1||/||T2|| : 0.0156
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 | | 0.004055 |
| 2 3 | 2 1 | 15 | | 0.005015 |
| 2 3 | 5 1 | 18 | | 0.008223 |
| 3 2 | 1 1 | 7 | | 0.004067 |
| 3 2 | 2 1 | 8 | | 0.005028 |
| 3 2 | 5 1 | 11 | | 0.008223 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.454082 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.542183 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.453867 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.541854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003128
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739142461 7.4535857926
2 0.3554163404 9.6713705934
3 0.5236950089 14.2504660956
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.990127843972175
@@ 5 2 -108.908625749711447
@@ 5 3 -108.740347081238667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9141 %
Double Excitation Contribution : 3.0859 %
||T1||/||T2|| : 5.6040
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 | | 0.692266 |
| 7 3 | 1 1 | 37 | | -0.692266 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.041224 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.041224 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.046176 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.046176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution : 4.0412 %
||T1||/||T2|| : 4.8729
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 | | 0.622338 |
| 6 2 | 1 1 | 29 | | -0.518759 |
| 7 3 | 1 1 | 37 | | -0.518759 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.055355 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.064805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.064805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3292 %
Double Excitation Contribution : 6.6708 %
||T1||/||T2|| : 3.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.214381 |
| 5 1 | 1 2 | 15 | | 0.818877 |
| 6 2 | 1 1 | 29 | | 0.289354 |
| 7 3 | 1 1 | 37 | | 0.289354 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.095045 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.060335 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.107766 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.107766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.193214
Printed all double excitations greater than 0.051656
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1540419219 4.1916939217
2 0.2014368642 5.4813759065
3 0.3694585797 10.0534793620
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110000168204294
@@ 5 2 -109.062605225897286
@@ 5 3 -108.894583510417092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3111 %
Double Excitation Contribution (+/-): 0.2412 % / 0.4477 %
||T1||/||T2|| : 12.0063
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 | | 0.693171 |
| 7 3 | 1 1 | 37 | | 0.693171 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.017368 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2728 %
Double Excitation Contribution (+/-): 0.1821 % / 0.5452 %
||T1||/||T2|| : 11.6835
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 | | -0.697709 |
| 7 3 | 1 1 | 37 | | 0.697709 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.017135 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017924 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.017135 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5131 %
Double Excitation Contribution (+/-): 0.4909 % / 0.9961 %
||T1||/||T2|| : 8.1395
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 | | 0.960344 |
| 5 1 | 2 2 | 16 | | -0.205634 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044624 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044624 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036645 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024388
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375419017 6.4638439539
2 0.4488482975 12.2137834743
3 0.6938082546 18.8794829838
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.026500188392077
@@ 6 2 -108.815193792656757
@@ 6 3 -108.570233835526068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7564 %
Double Excitation Contribution : 6.2436 %
||T1||/||T2|| : 3.8751
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 | | 0.958319 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128048 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193656
Printed all double excitations greater than 0.049974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2027 %
Double Excitation Contribution : 2.7973 %
||T1||/||T2|| : 5.8949
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 | | 0.963836 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0684 %
Double Excitation Contribution : 18.9316 %
||T1||/||T2|| : 2.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.841802 |
| 6 1 | 1 2 | 9 | | 0.189789 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.288276 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.200214 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.091195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.180076
Printed all double excitations greater than 0.087021
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2022773198 5.5042458650
2 0.4032223915 10.9722394168
3 0.6780747394 18.4513522563
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.061764770358337
@@ 6 2 -108.860819698635424
@@ 6 3 -108.585967350742834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2765 %
Double Excitation Contribution (+/-): 0.5386 % / 1.1849 %
||T1||/||T2|| : 7.5513
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 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041010 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052211 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.027684 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2224 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5935 %
||T1||/||T2|| : 11.2964
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 | | 0.964812 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 |
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.003696 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008500 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005011 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004539 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008500 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.006495 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006743 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.004130 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006030 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.005032 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.009528 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007918 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.007385 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004455 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009560 |
| 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.003721 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016981 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003864 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004946 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005078 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004017 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.003977 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.006652 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.005602 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003564 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.011593 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.013602 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009752 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.010905 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009614 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009549 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.003553 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005181 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004603 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004851 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005102 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007367 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010580 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005013 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004587 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006511 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003582 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.006080 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.012108 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009948 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008422 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005216 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.005137 |
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.003761 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.003909 |
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | -0.003542 |
| 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | -0.003699 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.012281 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004381 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.009912 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007240 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.006163 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004972 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009178 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006097 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.005669 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007193 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008701 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004940 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004555 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004833 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004953 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005072 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003775 |
| 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003555 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.004049 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.003538 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.005315 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005015 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005282 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.003674 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.004557 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (-) 3076 | 0.003942 |
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003588 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006995 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.003839 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008020 |
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.003571 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011172 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008769 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004729 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.003801 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004720 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005842 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.005005 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006049 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004581 |
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003924 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006049 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004331 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003598 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003626 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004617 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005278 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006157 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007641 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005072 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003775 |
| 3 2 5 3 | 7 1 1 1 | 40 14 | (+) 4886 | 0.003531 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004017 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005489 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010334 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003659 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004873 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005068 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007756 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006635 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004879 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004134 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.006063 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003932 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.003527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2668 %
Double Excitation Contribution (+/-): 0.6604 % / 3.0729 %
||T1||/||T2|| : 5.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.943541 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.055178 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.104409 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.054128 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.046029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038643
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375419017 6.4638439539
2 0.4488482975 12.2137834743
3 0.6938082546 18.8794829838
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.026500188392077
@@ 7 2 -108.815193792656757
@@ 7 3 -108.570233835526068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7564 %
Double Excitation Contribution : 6.2436 %
||T1||/||T2|| : 3.8751
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 | | 0.958319 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106693 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.193656
Printed all double excitations greater than 0.049974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2027 %
Double Excitation Contribution : 2.7973 %
||T1||/||T2|| : 5.8949
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 | | 0.963836 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0684 %
Double Excitation Contribution : 18.9316 %
||T1||/||T2|| : 2.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.841802 |
| 7 1 | 1 2 | 9 | | 0.189789 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.200214 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.288276 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.091195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.180076
Printed all double excitations greater than 0.087021
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2022773198 5.5042458650
2 0.4032223915 10.9722394168
3 0.6780747394 18.4513522563
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.061764770358337
@@ 7 2 -108.860819698635410
@@ 7 3 -108.585967350742834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2765 %
Double Excitation Contribution (+/-): 0.5386 % / 1.1849 %
||T1||/||T2|| : 7.5513
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 | | 0.978706 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041049 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052211 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.027684 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2224 %
Double Excitation Contribution (+/-): 0.1841 % / 0.5935 %
||T1||/||T2|| : 11.2964
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 | | 0.964812 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008500 |
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003696 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008500 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005011 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004539 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006495 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006743 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.004130 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006030 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005032 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.009528 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007918 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.007385 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004455 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.013602 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.010905 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009549 |
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005181 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.006063 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010580 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005013 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006511 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003564 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003582 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.006080 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.012108 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009948 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009560 |
| 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.003721 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004587 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008422 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005078 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016981 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003864 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004946 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004017 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.005137 |
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.003761 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.003909 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004851 |
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | -0.003542 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.003977 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.005602 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005102 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007367 |
| 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | -0.003699 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003626 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004617 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005072 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003775 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005278 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.012281 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004381 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011172 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004555 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006049 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004833 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004953 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005072 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003775 |
| 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003555 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.004049 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004940 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.009912 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007240 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.006163 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.003538 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004729 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004972 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009178 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.003801 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004720 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006157 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007193 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005842 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008701 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006097 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.005669 |
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003588 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.005315 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005015 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005282 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.003674 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.004557 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (-) 4158 | 0.003942 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007641 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008769 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.003839 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008020 |
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.003571 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006049 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004581 |
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003924 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006995 |
| 7 3 1 3 | 4 1 1 1 | 4 34 | (+) 4410 | -0.003531 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.005005 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004331 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003598 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003932 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009752 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009614 |
| 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.003553 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006635 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004017 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010334 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003659 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005216 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007756 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005489 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004873 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004603 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005068 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.006652 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003564 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004879 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.011593 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.003527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2668 %
Double Excitation Contribution (+/-): 0.6604 % / 3.0729 %
||T1||/||T2|| : 5.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.943541 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.054128 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.104409 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.055178 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038643
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2440667360 6.6413937266
2 0.2739143616 7.4535889335
3 0.8763335656 23.8462493486
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.019975354105853
@@ 8 2 -108.990127728543854
@@ 8 3 -108.387708524558320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4566 %
Double Excitation Contribution : 2.5434 %
||T1||/||T2|| : 6.1901
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 | | -0.693189 |
| 7 2 | 1 1 | 7 | | 0.693194 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037597 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.034391 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034389 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9142 %
Double Excitation Contribution : 3.0858 %
||T1||/||T2|| : 5.6041
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 | | 0.692269 |
| 7 2 | 1 1 | 7 | | 0.692264 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039604 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.039602 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046174 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1227 %
Double Excitation Contribution : 8.8773 %
||T1||/||T2|| : 3.2039
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 | | 0.670018 |
| 7 2 | 2 1 | 8 | | 0.670085 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.095447 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111537 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111542 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.095439 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.062686 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.062691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059590
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014358349 5.4813478979
2 0.2406592998 6.5486726704
3 0.8720010410 23.7283553570
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.062606255194410
@@ 8 2 -109.023382790325968
@@ 8 3 -108.392041049164348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2727 %
Double Excitation Contribution (+/-): 0.1821 % / 0.5452 %
||T1||/||T2|| : 11.6833
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 | | 0.697706 |
| 7 2 | 1 1 | 7 | | 0.697712 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019003 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.017056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0456 %
Double Excitation Contribution (+/-): 0.2179 % / 0.7365 %
||T1||/||T2|| : 10.1871
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 | | 0.698704 |
| 7 2 | 1 1 | 7 | | -0.698699 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021962 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021959 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022897 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6380 %
Double Excitation Contribution (+/-): 0.4820 % / 1.8799 %
||T1||/||T2|| : 6.4294
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 | | 0.691335 |
| 7 2 | 2 1 | 8 | | 0.691299 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.042297 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.050385 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.050392 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.042291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030737
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 : -109.2640420901215919
Iter. 1: Coupled cluster CCSD energy : -108.9897134836489982
Iter. 2: Coupled cluster CCSD energy : -109.1002472277020132
Iter. 3: Coupled cluster CCSD energy : -109.1062321371771446
Iter. 4: Coupled cluster CCSD energy : -109.1141753082514612
Iter. 5: Coupled cluster CCSD energy : -109.1169993490882462
Iter. 6: Coupled cluster CCSD energy : -109.1178191421206947
Iter. 7: Coupled cluster CCSD energy : -109.1180707491436550
Iter. 8: Coupled cluster CCSD energy : -109.1181534824440149
Iter. 9: Coupled cluster CCSD energy : -109.1181535540690675
Iter. 10: Coupled cluster CCSD energy : -109.1181527385445094
Iter. 11: Coupled cluster CCSD energy : -109.1181523721095203
Iter. 12: Coupled cluster CCSD energy : -109.1181520758911319
Iter. 13: Coupled cluster CCSD energy : -109.1181520855192559
CCSD energy converged to within 0.10D-07 is -109.118152085519
Final 2-norm of the CC vector function: 9.10842749D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.2640420901
Total CCSD energy: -109.1181520855
+--------------------------------------------+
! 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 0.2833897319 7.7114268763
2 0.3453628611 9.3978015063
3 0.4193804539 11.4119226622
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.834762353604134
@@ 1 2 -108.772789224378698
@@ 1 3 -108.698771631584066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9543 %
Double Excitation Contribution : 99.0457 %
||T1||/||T2|| : 0.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.060238 |
| 2 2 | 2 1 | 28 | | 0.022527 |
| 3 3 | 1 1 | 34 | | -0.060237 |
| 3 3 | 2 1 | 35 | | 0.022527 |
| 5 5 | 1 1 | 41 | | 0.028130 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394736 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394737 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.751564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.019537
Printed all double excitations greater than 0.199043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0254 %
Double Excitation Contribution : 99.9746 %
||T1||/||T2|| : 0.0159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011277 |
| 3 3 | 5 1 | 38 | | 0.011277 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283142 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.566287 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283146 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283144 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.566287 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.003190
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5220 %
Double Excitation Contribution : 93.4780 %
||T1||/||T2|| : 0.2641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.168673 |
| 2 2 | 2 1 | 28 | | -0.059610 |
| 3 3 | 1 1 | 34 | | -0.168672 |
| 3 3 | 2 1 | 35 | | 0.059610 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.604365 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.604363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8914
Printed all single excitations greater than 0.051076
Printed all double excitations greater than 0.193368
--------------------------
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 0.4736285322 12.8880879638
2 0.5121763513 13.9370274796
3 0.5811803754 15.8147224893
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.644523553272933
@@ 1 2 -108.605975734179310
@@ 1 3 -108.536971710157815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4203 %
Double Excitation Contribution (+/-): 72.3368 % / 19.2429 %
||T1||/||T2|| : 0.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.113642 |
| 3 3 | 1 1 | 34 | | 0.113642 |
| 5 5 | 1 1 | 41 | | 0.223966 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.223000 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.280726 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.223000 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.280726 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.777410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.058035
Printed all double excitations greater than 0.191395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8532 %
Double Excitation Contribution (+/-): 1.0755 % / 74.0713 %
||T1||/||T2|| : 0.5751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.483263 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.579891 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.579891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.099706
Printed all double excitations greater than 0.173374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6003 %
Double Excitation Contribution (+/-): 0.7649 % / 5.6349 %
||T1||/||T2|| : 3.8244
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 | | 0.431119 |
| 5 5 | 1 1 | 41 | | 0.825913 |
| 5 5 | 2 1 | 42 | | -0.215817 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.055788 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.080249 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.055788 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.080249 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067987 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.054387 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.097840 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.054387 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.097840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193494
Printed all double excitations greater than 0.050595
*******************************************************************************
--------------------------
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 0.3721715901 10.1273041296
2 0.4296248507 11.6906868776
3 0.4747562902 12.9187758183
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.745980495442083
@@ 2 2 -108.688527234852813
@@ 2 3 -108.643395795336218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4359 %
Double Excitation Contribution : 73.5641 %
||T1||/||T2|| : 0.5995
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 | | 0.499101 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645011 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.186242 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.482330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.102832
Printed all double excitations greater than 0.171539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0450 %
Double Excitation Contribution : 99.9550 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.011463 |
| 1 2 | 8 1 | 22 | | 0.006437 |
| 2 1 | 5 2 | 12 | | 0.009785 |
| 4 3 | 1 1 | 28 | | 0.011469 |
| 4 3 | 2 1 | 29 | | 0.006437 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483711 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483733 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483727 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004240
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4871 %
Double Excitation Contribution : 80.5129 %
||T1||/||T2|| : 0.4920
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 | | 0.431678 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182709 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.721607 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.401023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.088288
Printed all double excitations greater than 0.179458
*******************************************************************************
--------------------------
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
1 3.70838824D-01 3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.70838824D-01-3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37083882
2 0.37083882
3 0.45681543
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00313421
2 -0.00313421
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3514751240 9.5641246393
2 0.3683774849 10.0240612772
3 0.4227232171 11.5028838744
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.766676961523217
@@ 2 2 -108.749774600573772
@@ 2 3 -108.695428868439237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7129 %
Double Excitation Contribution (+/-): 7.4201 % / 89.8670 %
||T1||/||T2|| : 0.1670
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 | | 0.125986 |
| 2 1 | 2 2 | 9 | | -0.046654 |
| 6 5 | 1 1 | 31 | | -0.083212 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.611713 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.262255 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.673347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.032942
Printed all double excitations greater than 0.197268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9286 %
Double Excitation Contribution (+/-): 3.0174 % / 11.0540 %
||T1||/||T2|| : 2.4712
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 | | 0.914640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.186619 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.167024 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.229565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.185395
Printed all double excitations greater than 0.075024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9776 %
Double Excitation Contribution (+/-): 23.3548 % / 23.6675 %
||T1||/||T2|| : 1.0614
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 | | 0.716878 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.473008 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.362065 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.263776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.145571
Printed all double excitations greater than 0.137146
*******************************************************************************
--------------------------
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 0.3721715796 10.1273038436
2 0.4296248419 11.6906866382
3 0.4747563201 12.9187766328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.745980505953057
@@ 3 2 -108.688527243650967
@@ 3 3 -108.643395765401891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4359 %
Double Excitation Contribution : 73.5641 %
||T1||/||T2|| : 0.5995
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 | | 0.499101 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.186242 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645011 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.102832
Printed all double excitations greater than 0.171539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0450 %
Double Excitation Contribution : 99.9550 %
||T1||/||T2|| : 0.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.011463 |
| 1 3 | 8 1 | 25 | | -0.006437 |
| 3 1 | 5 2 | 12 | | 0.009785 |
| 4 2 | 1 1 | 15 | | 0.011469 |
| 4 2 | 2 1 | 16 | | 0.006437 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483730 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.483713 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483724 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.483726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004240
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4870 %
Double Excitation Contribution : 80.5130 %
||T1||/||T2|| : 0.4920
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 | | 0.431677 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182710 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.401023 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.721607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.088288
Printed all double excitations greater than 0.179458
*******************************************************************************
--------------------------
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
1 3.70831232D-01 3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.70831232D-01-3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37083123
2 0.37083123
3 0.45682310
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00312984
2 -0.00312984
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3514751226 9.5641246011
2 0.3683774869 10.0240613310
3 0.4227232302 11.5028842306
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.766676962925914
@@ 3 2 -108.749774598595394
@@ 3 3 -108.695428855352176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7129 %
Double Excitation Contribution (+/-): 7.4201 % / 89.8670 %
||T1||/||T2|| : 0.1670
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 | | -0.125986 |
| 3 1 | 2 2 | 9 | | 0.046654 |
| 7 5 | 1 1 | 31 | | 0.083213 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.611691 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.262255 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.673369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.032942
Printed all double excitations greater than 0.197268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9286 %
Double Excitation Contribution (+/-): 3.0174 % / 11.0540 %
||T1||/||T2|| : 2.4712
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 | | 0.914640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.229573 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.186611 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.167024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.185395
Printed all double excitations greater than 0.075024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9777 %
Double Excitation Contribution (+/-): 23.3548 % / 23.6675 %
||T1||/||T2|| : 1.0614
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 | | 0.716878 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.362137 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.473008 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.263705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.145572
Printed all double excitations greater than 0.137146
*******************************************************************************
--------------------------
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 0.3453626435 9.3977955838
2 0.4193789169 11.4118808369
3 0.4235048010 11.5241518542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.772789442028412
@@ 4 2 -108.698773168636592
@@ 4 3 -108.694647284541290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0193 %
Double Excitation Contribution : 99.9807 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009814 |
| 3 2 | 5 1 | 11 | | 0.009814 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492681 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492681 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492681 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.002776
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6333 %
Double Excitation Contribution : 96.3667 %
||T1||/||T2|| : 0.1942
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 | | -0.125894 |
| 2 3 | 2 1 | 15 | | 0.044494 |
| 3 2 | 1 1 | 7 | | -0.125894 |
| 3 2 | 2 1 | 8 | | 0.044494 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532697 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.369547 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532697 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.369547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.038122
Printed all double excitations greater than 0.196333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution : 99.9691 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.009800 |
| 2 3 | 2 1 | 15 | | 0.004032 |
| 2 3 | 5 1 | 18 | | 0.005662 |
| 3 2 | 1 1 | 7 | | -0.009800 |
| 3 2 | 2 1 | 8 | | 0.004032 |
| 3 2 | 5 1 | 11 | | 0.005662 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.395328 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.572067 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.395328 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.572067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003515
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
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 0.2819842550 7.6731819046
2 0.3420809689 9.3084966765
3 0.4414651863 12.0128787987
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.836167830494716
@@ 4 2 -108.776071116588568
@@ 4 3 -108.676686899258726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2069 %
Double Excitation Contribution (+/-): 0.0679 % / 99.7252 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029163 |
| 2 3 | 5 1 | 18 | | 0.009589 |
| 3 2 | 1 1 | 7 | | 0.029163 |
| 3 2 | 5 1 | 11 | | 0.009589 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.490881 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486538 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.490881 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.009098
Printed all double excitations greater than 0.199793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7447 %
Double Excitation Contribution (+/-): 0.1559 % / 99.0995 %
||T1||/||T2|| : 0.0866
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 | | -0.058368 |
| 3 2 | 1 1 | 7 | | 0.058368 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.495925 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.479776 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.495925 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.479776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.017259
Printed all double excitations greater than 0.199254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3925 %
Double Excitation Contribution (+/-): 8.3668 % / 83.2407 %
||T1||/||T2|| : 0.3027
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 | | 0.190590 |
| 2 3 | 2 1 | 15 | | -0.070452 |
| 3 2 | 1 1 | 7 | | -0.190589 |
| 3 2 | 2 1 | 8 | | 0.070452 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.280431 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.401235 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415378 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.401235 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.057940
Printed all double excitations greater than 0.191424
*******************************************************************************
--------------------------
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 0.1930675877 5.2536363064
2 0.3086654033 8.3992128828
3 0.5789253823 15.7533610064
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.925084497855821
@@ 5 2 -108.809486682171183
@@ 5 3 -108.539226703228422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1229 %
Double Excitation Contribution : 4.8771 %
||T1||/||T2|| : 4.4163
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 | | 0.684707 |
| 7 3 | 1 1 | 37 | | -0.684707 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047472 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.079765 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.079765 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047472 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060751 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3958 %
Double Excitation Contribution : 4.6042 %
||T1||/||T2|| : 4.5518
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 | | 0.662283 |
| 6 2 | 1 1 | 29 | | -0.485529 |
| 7 3 | 1 1 | 37 | | -0.485529 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.058252 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.045063 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047790 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.047790 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.045063 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.047870 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.047870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8035 %
Double Excitation Contribution : 7.1965 %
||T1||/||T2|| : 3.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.239071 |
| 5 1 | 1 2 | 15 | | 0.687648 |
| 5 1 | 2 2 | 16 | | 0.302122 |
| 6 2 | 1 1 | 29 | | 0.352408 |
| 7 3 | 1 1 | 37 | | 0.352408 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083821 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.081144 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.081144 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077125 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192669
Printed all double excitations greater than 0.053652
*******************************************************************************
--------------------------
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 0.0446664379 1.2154356043
2 0.1147921543 3.1236534156
3 0.3188530818 8.6764337141
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.073485647571431
@@ 5 2 -109.003359931194737
@@ 5 3 -108.799299003767416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4256 %
Double Excitation Contribution (+/-): 0.1630 % / 0.4114 %
||T1||/||T2|| : 13.1561
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 | | 0.693113 |
| 7 3 | 1 1 | 37 | | 0.693113 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005598 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005598 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007378 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006317 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003909 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007378 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006317 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003909 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005295 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003668 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004123 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003057 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005066 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003120 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004599 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004527 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003484 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007196 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003484 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003668 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003120 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004599 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004527 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003053 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003698 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003153 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009487 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005295 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008042 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003480 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008882 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003867 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007196 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004123 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005066 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003057 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004422 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004422 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003038 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003038 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007897 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003636 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004522 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004522 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005099 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011692 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005408 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003032 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004126 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011692 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004126 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003643 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003786 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003139 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003531 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003348 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005934 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005039 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003689 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003163 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003424 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004295 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012138 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012967 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003471 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012138 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003163 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007982 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004295 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004458 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003418 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007897 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011692 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003531 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003348 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004522 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005099 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004126 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003636 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011692 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005408 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003032 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004126 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003786 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003139 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003643 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004522 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003163 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012138 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005934 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005039 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003689 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003163 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007982 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004295 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012967 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012138 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003424 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004295 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003471 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004458 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003418 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009487 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008042 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003480 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008882 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003867 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003053 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003698 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.003032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3124 %
Double Excitation Contribution (+/-): 0.0876 % / 0.6000 %
||T1||/||T2|| : 12.0180
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 | | -0.697626 |
| 7 3 | 1 1 | 37 | | 0.697626 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.020957 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.020957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9023 %
Double Excitation Contribution (+/-): 0.1780 % / 0.9196 %
||T1||/||T2|| : 9.4921
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 | | 0.952703 |
| 5 1 | 2 2 | 16 | | -0.235947 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.032827 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.032827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020954
*******************************************************************************
--------------------------
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 0.1928207757 5.2469202115
2 0.3703112851 10.0766826563
3 0.5951370381 16.1945026008
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.925331309808087
@@ 6 2 -108.747840800413442
@@ 6 3 -108.523015047439429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5427 %
Double Excitation Contribution : 5.4573 %
||T1||/||T2|| : 4.1622
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 | | 0.964138 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119198 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.068442 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9185 %
Double Excitation Contribution : 4.0815 %
||T1||/||T2|| : 4.8478
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 | | 0.951809 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057564 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.046593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6661 %
Double Excitation Contribution : 46.3339 %
||T1||/||T2|| : 1.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.702154 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497842 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181906 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.330437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.146514
Printed all double excitations greater than 0.136138
*******************************************************************************
--------------------------
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 0.1486103183 4.0438924686
2 0.3217635288 8.7556310074
3 0.6049722653 16.4621327486
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.969541767228648
@@ 6 2 -108.796388556702794
@@ 6 3 -108.513179820178195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8069 %
Double Excitation Contribution (+/-): 0.1660 % / 1.0271 %
||T1||/||T2|| : 9.1002
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 | | 0.981857 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028399 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040790 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.028246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1160 % / 0.8115 %
||T1||/||T2|| : 10.3349
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 | | 0.959717 |
| 5 2 | 2 1 | 18 | | -0.209704 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4751 %
Double Excitation Contribution (+/-): 0.6009 % / 15.9240 %
||T1||/||T2|| : 2.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.891351 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.137924 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.127898 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.298572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.182729
Printed all double excitations greater than 0.081302
*******************************************************************************
--------------------------
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 0.1928207757 5.2469202115
2 0.3703112851 10.0766826563
3 0.5951370381 16.1945026008
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.925331309808087
@@ 7 2 -108.747840800413442
@@ 7 3 -108.523015047439443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5427 %
Double Excitation Contribution : 5.4573 %
||T1||/||T2|| : 4.1622
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 | | 0.964138 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.068442 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119198 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9185 %
Double Excitation Contribution : 4.0815 %
||T1||/||T2|| : 4.8478
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 | | 0.951809 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057564 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.046593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6661 %
Double Excitation Contribution : 46.3339 %
||T1||/||T2|| : 1.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.702154 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181906 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497842 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.330437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.146514
Printed all double excitations greater than 0.136138
*******************************************************************************
--------------------------
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 0.1486103183 4.0438924686
2 0.3217635288 8.7556310074
3 0.6049722653 16.4621327486
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.969541767228648
@@ 7 2 -108.796388556702809
@@ 7 3 -108.513179820178209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8069 %
Double Excitation Contribution (+/-): 0.1660 % / 1.0271 %
||T1||/||T2|| : 9.1002
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 | | 0.981857 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040790 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.028246 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1160 % / 0.8115 %
||T1||/||T2|| : 10.3349
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 | | 0.959717 |
| 5 3 | 2 1 | 21 | | -0.209704 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4751 %
Double Excitation Contribution (+/-): 0.6009 % / 15.9240 %
||T1||/||T2|| : 2.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.891351 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.127898 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.137924 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.298572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.182729
Printed all double excitations greater than 0.081302
*******************************************************************************
--------------------------
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 0.1700630791 4.6276517847
2 0.1930676227 5.2536372595
3 0.8144766420 22.1630368347
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.948089006440924
@@ 8 2 -108.925084462831705
@@ 8 3 -108.303675443549452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution : 3.3181 %
||T1||/||T2|| : 5.3979
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 | | -0.689779 |
| 7 2 | 1 1 | 7 | | 0.689779 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040301 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.040301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1230 %
Double Excitation Contribution : 4.8770 %
||T1||/||T2|| : 4.4164
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 | | 0.684708 |
| 7 2 | 1 1 | 7 | | 0.684708 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.046229 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.046229 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.060750 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.060750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8593 %
Double Excitation Contribution : 21.1407 %
||T1||/||T2|| : 1.9314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.621752 |
| 7 2 | 2 1 | 8 | | 0.621782 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.127739 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.133290 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.133294 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.127734 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119173 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.158373 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.158368 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.177606
Printed all double excitations greater than 0.091958
*******************************************************************************
--------------------------
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 0.1147919764 3.1236485734
2 0.1541914215 4.1957620123
3 0.7284385132 19.8218202573
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.003360109143301
@@ 8 2 -108.963960664020419
@@ 8 3 -108.389713572271816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3124 %
Double Excitation Contribution (+/-): 0.0876 % / 0.6000 %
||T1||/||T2|| : 12.0179
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 | | 0.697626 |
| 7 2 | 1 1 | 7 | | 0.697626 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016664 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8857 %
Double Excitation Contribution (+/-): 0.1031 % / 1.0113 %
||T1||/||T2|| : 9.4201
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 | | 0.697519 |
| 7 2 | 1 1 | 7 | | -0.697518 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022142 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.022142 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030116 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4599 %
Double Excitation Contribution (+/-): 0.7112 % / 95.8289 %
||T1||/||T2|| : 0.1893
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 | | 0.058315 |
| 6 3 | 2 1 | 16 | | -0.051174 |
| 7 2 | 2 1 | 8 | | -0.051177 |
| 8 1 | 1 2 | 4 | | -0.156541 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670390 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.037202
Printed all double excitations greater than 0.196510
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 : -109.1181520855192559
Iter. 1: Coupled cluster CC3 energy : -109.1874550751104636
Iter. 2: Coupled cluster CC3 energy : -109.1661660786694767
Iter. 3: Coupled cluster CC3 energy : -109.1683651842264879
Iter. 4: Coupled cluster CC3 energy : -109.1695412705125108
Iter. 5: Coupled cluster CC3 energy : -109.1700866864267425
Iter. 6: Coupled cluster CC3 energy : -109.1704512460687795
Iter. 7: Coupled cluster CC3 energy : -109.1706246916853615
Iter. 8: Coupled cluster CC3 energy : -109.1706442202459613
Iter. 9: Coupled cluster CC3 energy : -109.1706482532923559
Iter. 10: Coupled cluster CC3 energy : -109.1706466592399352
Iter. 11: Coupled cluster CC3 energy : -109.1706481421034596
Iter. 12: Coupled cluster CC3 energy : -109.1706483580618539
Iter. 13: Coupled cluster CC3 energy : -109.1706487275494624
Iter. 14: Coupled cluster CC3 energy : -109.1706488993451387
Iter. 15: Coupled cluster CC3 energy : -109.1706489646296347
Iter. 16: Coupled cluster CC3 energy : -109.1706489848462809
Iter. 17: Coupled cluster CC3 energy : -109.1706489860768556
CC3 energy converged to within 0.10D-07 is -109.170648986077
Final 2-norm of the CC vector function: 1.07879485D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.1181520855
Total CC3 energy: -109.1706489861
+--------------------------------------------+
! 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= 0.419380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2136145802 5.8127484136
2 0.2858331046 7.7779144298
3 0.3439706793 9.3599183109
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.957034405915920
@@ 1 2 -108.884815881456092
@@ 1 3 -108.826678306795017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6810 %
Double Excitation Contribution : 99.3190 %
||T1||/||T2|| : 0.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.051533 |
| 2 2 | 2 1 | 28 | | 0.019774 |
| 3 3 | 1 1 | 34 | | -0.051533 |
| 3 3 | 2 1 | 35 | | 0.019774 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.393978 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200116 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.393978 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.016505
Printed all double excitations greater than 0.199318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0243 %
Double Excitation Contribution : 99.9757 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011024 |
| 3 3 | 5 1 | 38 | | 0.011024 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282925 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565861 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282925 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282930 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565868 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.003118
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6450 %
Double Excitation Contribution : 99.3550 %
||T1||/||T2|| : 0.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.050295 |
| 2 2 | 2 1 | 28 | | -0.021399 |
| 3 3 | 1 1 | 34 | | -0.050295 |
| 3 3 | 2 1 | 35 | | 0.021399 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.361399 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.361397 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.532753 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.532756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.016062
Printed all double excitations greater than 0.199354
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= 0.343971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216161 5.882052
2 0.288124 7.840256
3 0.347108 9.445298
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= 0.347108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216042 5.878807
2 0.288031 7.837732
3 0.346984 9.441923
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= 0.346984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216046 5.878916
2 0.288035 7.837832
3 0.346989 9.442056
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.823659792758349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6934 %
Double Excitation Contribution : 99.3066 %
||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 2 | 1 1 | 27 | | -0.052023 |
| 2 2 | 2 1 | 28 | | 0.019912 |
| 3 3 | 1 1 | 34 | | -0.052023 |
| 3 3 | 2 1 | 35 | | 0.019912 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394129 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200064 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394129 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.016655
Printed all double excitations greater than 0.199305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011036 |
| 3 3 | 5 1 | 38 | | 0.011036 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282924 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565843 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282924 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282923 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565841 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.003121
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6817 %
Double Excitation Contribution : 99.3183 %
||T1||/||T2|| : 0.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.051929 |
| 2 2 | 2 1 | 28 | | -0.021789 |
| 3 3 | 1 1 | 34 | | -0.051929 |
| 3 3 | 2 1 | 35 | | 0.021789 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.362772 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.362771 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.533176 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.533177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.016513
Printed all double excitations greater than 0.199317
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= 0.288035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217952 5.930762
2 0.289745 7.884373
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= 0.289745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217898 5.929319
2 0.289697 7.883051
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.880952198817113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7026 %
Double Excitation Contribution : 99.2974 %
||T1||/||T2|| : 0.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.052377 |
| 2 2 | 2 1 | 28 | | 0.020018 |
| 3 3 | 1 1 | 34 | | -0.052377 |
| 3 3 | 2 1 | 35 | | 0.020018 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394261 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200024 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394261 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.016764
Printed all double excitations greater than 0.199296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0244 %
Double Excitation Contribution : 99.9756 %
||T1||/||T2|| : 0.0156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011042 |
| 3 3 | 5 1 | 38 | | 0.011042 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282917 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565832 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282917 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282917 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565831 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.003123
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220102 5.989271
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220036 5.987497
Converged root to diff. 0.000065 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.950612506079892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7131 %
Double Excitation Contribution : 99.2869 %
||T1||/||T2|| : 0.0847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.052783 |
| 2 2 | 2 1 | 28 | | 0.020142 |
| 3 3 | 1 1 | 34 | | -0.052783 |
| 3 3 | 2 1 | 35 | | 0.020142 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394399 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.199976 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394399 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.016889
Printed all double excitations greater than 0.199286
--------------------------
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= 0.581180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3803022684 10.3485511420
2 0.4195431112 11.4163487923
3 0.5629205796 15.3178481702
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.790346717651786
@@ 1 2 -108.751105874847866
@@ 1 3 -108.607728406511441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0995 %
Double Excitation Contribution (+/-): 73.6739 % / 23.2266 %
||T1||/||T2|| : 0.1788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.163346 |
| 5 5 | 2 1 | 42 | | -0.036301 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242372 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303889 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242372 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303889 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.035211
Printed all double excitations greater than 0.196876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9555 %
Double Excitation Contribution (+/-): 1.8276 % / 90.2170 %
||T1||/||T2|| : 0.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.267482 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642295 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.056411
Printed all double excitations greater than 0.191880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2431 %
Double Excitation Contribution (+/-): 3.1994 % / 11.5575 %
||T1||/||T2|| : 2.4034
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 | | 0.463235 |
| 5 5 | 1 1 | 41 | | 0.746661 |
| 5 5 | 2 1 | 42 | | -0.210960 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083664 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.195521 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083664 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.195521 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.141714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.184654
Printed all double excitations greater than 0.076829
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= 0.562921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381270 10.374879
2 0.420338 11.437989
3 0.563257 15.327001
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= 0.563257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381253 10.374415
2 0.420324 11.437604
3 0.563257 15.327011
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.607391680068773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1259 %
Double Excitation Contribution (+/-): 73.6554 % / 23.2187 %
||T1||/||T2|| : 0.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.163806 |
| 5 5 | 2 1 | 42 | | -0.036386 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242310 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303832 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242310 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303832 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.035360
Printed all double excitations greater than 0.196849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9886 %
Double Excitation Contribution (+/-): 1.8202 % / 90.1912 %
||T1||/||T2|| : 0.2947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.268094 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642163 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.056528
Printed all double excitations greater than 0.191845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5205 %
Double Excitation Contribution (+/-): 3.1025 % / 11.3770 %
||T1||/||T2|| : 2.4303
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 | | 0.462957 |
| 5 5 | 1 1 | 41 | | 0.748747 |
| 5 5 | 2 1 | 42 | | -0.211279 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083161 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.193416 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083161 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.193416 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.140098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.184955
Printed all double excitations greater than 0.076104
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= 0.420324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388278 10.565584
2 0.426131 11.595621
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= 0.426131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388010 10.558292
2 0.425910 11.589608
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= 0.425910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388020 10.558556
2 0.425918 11.589828
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.744730645004338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3296 %
Double Excitation Contribution (+/-): 73.5119 % / 23.1585 %
||T1||/||T2|| : 0.1856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.167280 |
| 5 5 | 2 1 | 42 | | -0.037026 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241873 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303397 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241873 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303397 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.036494
Printed all double excitations greater than 0.196642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2657 %
Double Excitation Contribution (+/-): 1.7705 % / 89.9638 %
||T1||/||T2|| : 0.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.273110 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.641065 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.641065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.057500
Printed all double excitations greater than 0.191556
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389745 10.605491
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389671 10.603500
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.780977536036900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3808 %
Double Excitation Contribution (+/-): 73.4745 % / 23.1447 %
||T1||/||T2|| : 0.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.168102 |
| 5 5 | 2 1 | 42 | | -0.037171 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241796 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303300 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241796 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303300 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.770861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.036774
Printed all double excitations greater than 0.196590
*******************************************************************************
--------------------------
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= 0.474756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883487653 7.8463690394
2 0.3433527898 9.3431046819
3 0.3896899320 10.6040024622
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.882300220764208
@@ 2 2 -108.827296196310343
@@ 2 3 -108.780959054085955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6231 %
Double Excitation Contribution : 90.3769 %
||T1||/||T2|| : 0.3263
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 | | 0.067620 |
| 6 5 | 1 1 | 31 | | 0.296369 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.695059 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.214400 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.062042
Printed all double excitations greater than 0.190133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.009797 |
| 1 2 | 8 1 | 22 | | 0.005602 |
| 2 1 | 5 2 | 12 | | 0.009639 |
| 4 3 | 1 1 | 28 | | 0.009797 |
| 4 3 | 2 1 | 29 | | 0.005602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.490042 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.490042 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.490042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.003780
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9773 %
Double Excitation Contribution : 98.0227 %
||T1||/||T2|| : 0.1420
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 | | 0.038790 |
| 6 5 | 1 1 | 31 | | 0.128804 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.413134 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.826015 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.247429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.028124
Printed all double excitations greater than 0.198013
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= 0.389690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292329 7.954670
2 0.347241 9.448911
3 0.393600 10.710406
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= 0.393600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292156 7.949968
2 0.347069 9.444220
3 0.393428 10.705717
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= 0.393428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292164 7.950189
2 0.347076 9.444428
3 0.393435 10.705923
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.777213559096452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9934 %
Double Excitation Contribution : 90.0066 %
||T1||/||T2|| : 0.3332
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 | | 0.068635 |
| 6 5 | 1 1 | 31 | | 0.302179 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.694228 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213493 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.063225
Printed all double excitations greater than 0.189744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0360 %
Double Excitation Contribution : 99.9640 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.009853 |
| 1 2 | 8 1 | 22 | | 0.005633 |
| 2 1 | 5 2 | 12 | | 0.009647 |
| 4 3 | 1 1 | 28 | | 0.009853 |
| 4 3 | 2 1 | 29 | | 0.005633 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489855 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489855 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.003796
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1264 %
Double Excitation Contribution : 97.8736 %
||T1||/||T2|| : 0.1474
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 | | 0.039174 |
| 6 5 | 1 1 | 31 | | 0.134060 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409097 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.825889 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.250495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.029164
Printed all double excitations greater than 0.197862
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= 0.347076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294199 8.005565
2 0.349081 9.498965
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= 0.349081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294115 8.003285
2 0.348995 9.496643
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.821653768302497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1855 %
Double Excitation Contribution : 89.8145 %
||T1||/||T2|| : 0.3368
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 | | 0.069143 |
| 6 5 | 1 1 | 31 | | 0.305154 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693735 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213066 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.063830
Printed all double excitations greater than 0.189541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0362 %
Double Excitation Contribution : 99.9638 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.009889 |
| 1 2 | 8 1 | 22 | | 0.005648 |
| 2 1 | 5 2 | 12 | | 0.009652 |
| 4 3 | 1 1 | 28 | | 0.009889 |
| 4 3 | 2 1 | 29 | | 0.005648 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489761 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489761 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.003805
Printed all double excitations greater than 0.199964
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296428 8.066224
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296336 8.063703
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.874313342940098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4092 %
Double Excitation Contribution : 89.5908 %
||T1||/||T2|| : 0.3409
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 | | 0.069732 |
| 6 5 | 1 1 | 31 | | 0.308577 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693278 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212562 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.563736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.064527
Printed all double excitations greater than 0.189305
*******************************************************************************
--------------------------
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= 0.422723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608927212 7.0992520738
2 0.2981143498 8.1121041100
3 0.3639368583 9.9032256787
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.909756264889168
@@ 2 2 -108.872534636309041
@@ 2 3 -108.806712127800623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4654 %
Double Excitation Contribution (+/-): 7.1245 % / 90.4101 %
||T1||/||T2|| : 0.1590
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 | | 0.104558 |
| 2 1 | 2 2 | 9 | | -0.043647 |
| 6 5 | 1 1 | 31 | | -0.102543 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624681 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256422 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.031403
Printed all double excitations greater than 0.197519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2364 %
Double Excitation Contribution (+/-): 27.8348 % / 46.9289 %
||T1||/||T2|| : 0.5810
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 | | 0.495670 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.187078 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.517527 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.543228 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.336867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.100472
Printed all double excitations greater than 0.172932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4372 %
Double Excitation Contribution (+/-): 1.6053 % / 86.9575 %
||T1||/||T2|| : 0.3594
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 | | -0.068132 |
| 6 5 | 1 1 | 31 | | -0.320020 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.422892 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.768478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.067638
Printed all double excitations greater than 0.188216
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= 0.363937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263636 7.173912
2 0.301162 8.195027
3 0.322668 8.780238
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= 0.322668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265475 7.223947
2 0.303190 8.250232
3 0.324505 8.830233
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= 0.324505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265395 7.221761
2 0.303107 8.247971
3 0.324425 8.828055
Converged root to diff. 0.000080 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.846223927345648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3883 %
Double Excitation Contribution (+/-): 7.1184 % / 90.4933 %
||T1||/||T2|| : 0.1564
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 | | 0.106182 |
| 2 1 | 2 2 | 9 | | -0.043688 |
| 6 5 | 1 1 | 31 | | -0.096768 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624912 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256358 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.030908
Printed all double excitations greater than 0.197597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9960 %
Double Excitation Contribution (+/-): 27.0545 % / 45.9495 %
||T1||/||T2|| : 0.6081
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 | | 0.512651 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.188959 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.510149 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.537714 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.330548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.103915
Printed all double excitations greater than 0.170885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2124 %
Double Excitation Contribution (+/-): 0.1464 % / 99.6412 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.027273 |
| 1 2 | 8 1 | 22 | | -0.009986 |
| 2 1 | 5 2 | 12 | | 0.018796 |
| 4 3 | 1 1 | 28 | | -0.027273 |
| 4 3 | 2 1 | 29 | | -0.009986 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490793 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490792 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490784 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.009217
Printed all double excitations greater than 0.199788
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= 0.303107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266324 7.247050
2 0.304122 8.275586
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= 0.304122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266280 7.245858
2 0.304086 8.274589
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.866563419238105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3749 %
Double Excitation Contribution (+/-): 7.1173 % / 90.5078 %
||T1||/||T2|| : 0.1560
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 | | 0.106498 |
| 2 1 | 2 2 | 9 | | -0.043702 |
| 6 5 | 1 1 | 31 | | -0.095679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624970 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256344 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.030821
Printed all double excitations greater than 0.197611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3489 %
Double Excitation Contribution (+/-): 26.8992 % / 45.7519 %
||T1||/||T2|| : 0.6135
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 | | 0.515990 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.189300 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.508666 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.536571 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.329319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.104592
Printed all double excitations greater than 0.170471
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267882 7.289443
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267815 7.287623
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.902833766116231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3516 %
Double Excitation Contribution (+/-): 7.1185 % / 90.5299 %
||T1||/||T2|| : 0.1552
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 | | 0.107044 |
| 2 1 | 2 2 | 9 | | -0.043723 |
| 6 5 | 1 1 | 31 | | -0.093762 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625076 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256381 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.030670
Printed all double excitations greater than 0.197634
*******************************************************************************
--------------------------
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= 0.474756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2883487639 7.8463690023
2 0.3433527883 9.3431046418
3 0.3896899306 10.6040024255
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.882300222128904
@@ 3 2 -108.827296197784520
@@ 3 3 -108.780959055432859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6231 %
Double Excitation Contribution : 90.3769 %
||T1||/||T2|| : 0.3263
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 | | 0.067620 |
| 7 5 | 1 1 | 31 | | 0.296369 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.214400 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.695059 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.062042
Printed all double excitations greater than 0.190133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.009797 |
| 1 3 | 8 1 | 25 | | -0.005602 |
| 3 1 | 5 2 | 12 | | 0.009639 |
| 4 2 | 1 1 | 15 | | 0.009797 |
| 4 2 | 2 1 | 16 | | 0.005602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490042 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490042 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.003780
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9773 %
Double Excitation Contribution : 98.0227 %
||T1||/||T2|| : 0.1420
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 | | 0.038790 |
| 7 5 | 1 1 | 31 | | 0.128804 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.413134 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.247429 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.826015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.028124
Printed all double excitations greater than 0.198013
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= 0.389690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292329 7.954670
2 0.347241 9.448911
3 0.393600 10.710406
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= 0.393600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292156 7.949968
2 0.347069 9.444220
3 0.393428 10.705717
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= 0.393428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292164 7.950189
2 0.347076 9.444428
3 0.393435 10.705923
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.777213559097433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9934 %
Double Excitation Contribution : 90.0066 %
||T1||/||T2|| : 0.3332
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 | | 0.068635 |
| 7 5 | 1 1 | 31 | | 0.302179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213493 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.694228 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.063225
Printed all double excitations greater than 0.189744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0360 %
Double Excitation Contribution : 99.9640 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.009853 |
| 1 3 | 8 1 | 25 | | -0.005633 |
| 3 1 | 5 2 | 12 | | 0.009647 |
| 4 2 | 1 1 | 15 | | 0.009853 |
| 4 2 | 2 1 | 16 | | 0.005633 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489855 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489855 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.003796
Printed all double excitations greater than 0.199964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1264 %
Double Excitation Contribution : 97.8736 %
||T1||/||T2|| : 0.1474
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 | | 0.039174 |
| 7 5 | 1 1 | 31 | | 0.134060 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409097 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.250495 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.825889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.029164
Printed all double excitations greater than 0.197862
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= 0.347076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294199 8.005565
2 0.349081 9.498965
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= 0.349081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294115 8.003285
2 0.348995 9.496643
Converged root to diff. 0.000085 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.821653768302809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1855 %
Double Excitation Contribution : 89.8145 %
||T1||/||T2|| : 0.3368
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 | | 0.069143 |
| 7 5 | 1 1 | 31 | | 0.305154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213066 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693735 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.063830
Printed all double excitations greater than 0.189541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0362 %
Double Excitation Contribution : 99.9638 %
||T1||/||T2|| : 0.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.009889 |
| 1 3 | 8 1 | 25 | | -0.005648 |
| 3 1 | 5 2 | 12 | | 0.009652 |
| 4 2 | 1 1 | 15 | | 0.009889 |
| 4 2 | 2 1 | 16 | | 0.005648 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489761 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489761 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.003805
Printed all double excitations greater than 0.199964
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296428 8.066224
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296336 8.063703
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.874313342940113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4092 %
Double Excitation Contribution : 89.5908 %
||T1||/||T2|| : 0.3409
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 | | 0.069732 |
| 7 5 | 1 1 | 31 | | 0.308577 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212562 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693278 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.563736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.064527
Printed all double excitations greater than 0.189305
*******************************************************************************
--------------------------
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= 0.422723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608926018 7.0992488240
2 0.2981143514 8.1121041532
3 0.3199261804 8.7056342123
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.909756384316651
@@ 3 2 -108.872534634723763
@@ 3 3 -108.850722805726349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4655 %
Double Excitation Contribution (+/-): 7.1246 % / 90.4100 %
||T1||/||T2|| : 0.1590
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 | | -0.104555 |
| 3 1 | 2 2 | 9 | | 0.043647 |
| 7 5 | 1 1 | 31 | | 0.102545 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624673 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256424 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.031404
Printed all double excitations greater than 0.197519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2365 %
Double Excitation Contribution (+/-): 27.8347 % / 46.9289 %
||T1||/||T2|| : 0.5810
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 | | 0.495671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.543231 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.187077 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.517526 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.336864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.100472
Printed all double excitations greater than 0.172932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2090 %
Double Excitation Contribution (+/-): 0.1467 % / 99.6443 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.026992 |
| 1 3 | 8 1 | 25 | | 0.009952 |
| 3 1 | 5 2 | 12 | | 0.018771 |
| 4 2 | 1 1 | 15 | | -0.026993 |
| 4 2 | 2 1 | 16 | | -0.009953 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490861 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490862 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490864 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.009144
Printed all double excitations greater than 0.199791
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= 0.319926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265594 7.227191
2 0.303323 8.253850
3 0.324625 8.833489
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= 0.324625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265389 7.221603
2 0.303096 8.247673
3 0.324420 8.827916
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= 0.324420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265398 7.221848
2 0.303104 8.247879
3 0.324429 8.828160
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.846220065454261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3874 %
Double Excitation Contribution (+/-): 7.1237 % / 90.4888 %
||T1||/||T2|| : 0.1564
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 | | -0.106161 |
| 3 1 | 2 2 | 9 | | 0.043685 |
| 7 5 | 1 1 | 31 | | 0.096748 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624948 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256457 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.030903
Printed all double excitations greater than 0.197598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9757 %
Double Excitation Contribution (+/-): 27.0642 % / 45.9601 %
||T1||/||T2|| : 0.6078
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 | | 0.512457 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.537765 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189034 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.510240 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.330589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.103876
Printed all double excitations greater than 0.170908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2124 %
Double Excitation Contribution (+/-): 0.1464 % / 99.6412 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.027274 |
| 1 3 | 8 1 | 25 | | 0.009987 |
| 3 1 | 5 2 | 12 | | 0.018796 |
| 4 2 | 1 1 | 15 | | -0.027274 |
| 4 2 | 2 1 | 16 | | -0.009987 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490787 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490787 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490787 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.009217
Printed all double excitations greater than 0.199787
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= 0.303104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266324 7.247057
2 0.304122 8.275571
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= 0.304122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266281 7.245863
2 0.304085 8.274572
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.866564060200062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3749 %
Double Excitation Contribution (+/-): 7.1173 % / 90.5078 %
||T1||/||T2|| : 0.1560
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 | | -0.106500 |
| 3 1 | 2 2 | 9 | | 0.043703 |
| 7 5 | 1 1 | 31 | | 0.095676 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624969 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256344 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.030821
Printed all double excitations greater than 0.197611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3485 %
Double Excitation Contribution (+/-): 26.8997 % / 45.7519 %
||T1||/||T2|| : 0.6135
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 | | 0.515986 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.536568 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189305 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.508671 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.329320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.104592
Printed all double excitations greater than 0.170472
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267882 7.289443
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267815 7.287623
Converged root to diff. 0.000067 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.902833770512515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3516 %
Double Excitation Contribution (+/-): 7.1185 % / 90.5299 %
||T1||/||T2|| : 0.1552
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 | | -0.107044 |
| 3 1 | 2 2 | 9 | | 0.043723 |
| 7 5 | 1 1 | 31 | | 0.093761 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625076 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256382 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.030670
Printed all double excitations greater than 0.197634
*******************************************************************************
--------------------------
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= 0.423505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857051435 7.7744324301
2 0.3437936405 9.3551008413
3 0.3555625382 9.6753488368
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.884943842591895
@@ 4 2 -108.826855345550797
@@ 4 3 -108.815086447906168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009593 |
| 3 2 | 5 1 | 11 | | 0.009593 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492412 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492412 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492412 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.002713
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3369 %
Double Excitation Contribution : 99.6631 %
||T1||/||T2|| : 0.0581
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 | | -0.036339 |
| 2 3 | 2 1 | 15 | | 0.015476 |
| 3 2 | 1 1 | 7 | | -0.036339 |
| 3 2 | 2 1 | 8 | | 0.015476 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.270290 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.647234 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.647234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.011608
Printed all double excitations greater than 0.199663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3207 %
Double Excitation Contribution : 98.6793 %
||T1||/||T2|| : 0.1157
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 | | -0.074787 |
| 2 3 | 2 1 | 15 | | 0.029225 |
| 3 2 | 1 1 | 7 | | -0.074787 |
| 3 2 | 2 1 | 8 | | 0.029225 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.663947 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.663947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.022985
Printed all double excitations greater than 0.198675
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= 0.355563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287780 7.830902
2 0.346639 9.432536
3 0.357741 9.734624
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= 0.357741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287715 7.829126
2 0.346552 9.430164
3 0.357673 9.732774
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.812976117037365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009602 |
| 3 2 | 5 1 | 11 | | 0.009602 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492401 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492401 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492401 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.002716
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3541 %
Double Excitation Contribution : 99.6459 %
||T1||/||T2|| : 0.0596
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 | | -0.037402 |
| 2 3 | 2 1 | 15 | | 0.015725 |
| 3 2 | 1 1 | 7 | | -0.037402 |
| 3 2 | 2 1 | 8 | | 0.015725 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.264205 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648494 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.011901
Printed all double excitations greater than 0.199646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3587 %
Double Excitation Contribution : 98.6413 %
||T1||/||T2|| : 0.1174
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 | | -0.075947 |
| 2 3 | 2 1 | 15 | | 0.029456 |
| 3 2 | 1 1 | 7 | | -0.075947 |
| 3 2 | 2 1 | 8 | | 0.029456 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.664168 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.664168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.023313
Printed all double excitations greater than 0.198637
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= 0.346552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288048 7.838186
2 0.347004 9.442468
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= 0.347004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288035 7.837820
2 0.346986 9.441975
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.823662777555697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009601 |
| 3 2 | 5 1 | 11 | | 0.009601 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492400 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492400 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492400 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.002716
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3573 %
Double Excitation Contribution : 99.6427 %
||T1||/||T2|| : 0.0599
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 | | -0.037598 |
| 2 3 | 2 1 | 15 | | 0.015762 |
| 3 2 | 1 1 | 7 | | -0.037598 |
| 3 2 | 2 1 | 8 | | 0.015762 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.263503 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648648 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.011955
Printed all double excitations greater than 0.199642
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289746 7.884378
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289697 7.883048
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.880952305391730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0185 %
Double Excitation Contribution : 99.9815 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009609 |
| 3 2 | 5 1 | 11 | | 0.009609 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492391 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492391 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492391 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.002718
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.441465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157462580 5.8707543181
2 0.2679830529 7.2921898151
3 0.3690794287 10.0431621383
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.954902728083184
@@ 4 2 -108.902665933145840
@@ 4 3 -108.801569557378230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1988 %
Double Excitation Contribution (+/-): 0.0624 % / 99.7388 %
||T1||/||T2|| : 0.0446
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 | | 0.028810 |
| 2 3 | 5 1 | 18 | | 0.009389 |
| 3 2 | 1 1 | 7 | | 0.028810 |
| 3 2 | 5 1 | 11 | | 0.009389 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485505 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490709 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485505 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.008918
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5663 %
Double Excitation Contribution (+/-): 0.1954 % / 99.2382 %
||T1||/||T2|| : 0.0755
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 | | -0.050999 |
| 3 2 | 1 1 | 7 | | 0.050999 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.465769 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503063 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.465769 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.015051
Printed all double excitations greater than 0.199433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7235 %
Double Excitation Contribution (+/-): 8.2111 % / 89.0654 %
||T1||/||T2|| : 0.1673
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 | | 0.105303 |
| 2 3 | 2 1 | 15 | | -0.046815 |
| 3 2 | 1 1 | 7 | | -0.105303 |
| 3 2 | 2 1 | 8 | | 0.046815 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.493763 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414655 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.327162 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414655 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.327162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.033006
Printed all double excitations greater than 0.197258
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= 0.369079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218170 5.936715
2 0.270815 7.369247
3 0.372074 10.124642
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= 0.372074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218072 5.934044
2 0.270702 7.366189
3 0.371955 10.121406
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= 0.371955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218076 5.934151
2 0.270707 7.366312
3 0.371959 10.121526
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.798689741511282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1986 %
Double Excitation Contribution (+/-): 0.0624 % / 99.7391 %
||T1||/||T2|| : 0.0446
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 | | 0.028780 |
| 2 3 | 5 1 | 18 | | 0.009399 |
| 3 2 | 1 1 | 7 | | 0.028780 |
| 3 2 | 5 1 | 11 | | 0.009399 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485572 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490630 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485572 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.008912
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5700 %
Double Excitation Contribution (+/-): 0.1914 % / 99.2386 %
||T1||/||T2|| : 0.0757
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 | | -0.051151 |
| 3 2 | 1 1 | 7 | | 0.051151 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467124 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502146 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467124 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.015099
Printed all double excitations greater than 0.199429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8885 %
Double Excitation Contribution (+/-): 8.2936 % / 88.8179 %
||T1||/||T2|| : 0.1725
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 | | 0.108747 |
| 2 3 | 2 1 | 15 | | -0.047644 |
| 3 2 | 1 1 | 7 | | -0.108747 |
| 3 2 | 2 1 | 8 | | 0.047644 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.483348 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414869 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.332404 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414869 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.332404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.033991
Printed all double excitations greater than 0.197090
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= 0.270707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221262 6.020845
2 0.274395 7.466659
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= 0.274395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221149 6.017783
2 0.274265 7.463143
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= 0.274265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221153 6.017890
2 0.274270 7.463265
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.896379023655257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1987 %
Double Excitation Contribution (+/-): 0.0622 % / 99.7391 %
||T1||/||T2|| : 0.0446
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 | | 0.028786 |
| 2 3 | 5 1 | 18 | | 0.009410 |
| 3 2 | 1 1 | 7 | | 0.028786 |
| 3 2 | 5 1 | 11 | | 0.009410 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485841 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490350 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485841 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.008916
Printed all double excitations greater than 0.199801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5748 %
Double Excitation Contribution (+/-): 0.1865 % / 99.2386 %
||T1||/||T2|| : 0.0760
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 | | -0.051353 |
| 3 2 | 1 1 | 7 | | 0.051353 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.468897 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500896 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468897 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.015164
Printed all double excitations greater than 0.199424
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222740 6.061054
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222693 6.059782
Converged root to diff. 0.000047 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.947956092319629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1987 %
Double Excitation Contribution (+/-): 0.0622 % / 99.7391 %
||T1||/||T2|| : 0.0446
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 | | 0.028776 |
| 2 3 | 5 1 | 18 | | 0.009416 |
| 3 2 | 1 1 | 7 | | 0.028776 |
| 3 2 | 5 1 | 11 | | 0.009416 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485890 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490292 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485890 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.008914
Printed all double excitations greater than 0.199801
*******************************************************************************
--------------------------
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= 0.578925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1473331667 4.0091394066
2 0.1815892262 4.9412942032
3 0.4674284457 12.7193750254
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.023315819351282
@@ 5 2 -108.989059759851500
@@ 5 3 -108.703220540421839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2146 %
Double Excitation Contribution : 3.7854 %
||T1||/||T2|| : 5.0416
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 | | 0.691394 |
| 7 3 | 1 1 | 37 | | -0.691394 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043570 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.071130 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043570 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.071130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6823 %
Double Excitation Contribution : 3.3177 %
||T1||/||T2|| : 5.3983
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 | | 0.335857 |
| 6 2 | 1 1 | 29 | | -0.640841 |
| 7 3 | 1 1 | 37 | | -0.640841 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.038878 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.038878 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061617 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0635 %
Double Excitation Contribution : 7.9365 %
||T1||/||T2|| : 3.4059
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 | | 0.881573 |
| 6 2 | 1 1 | 29 | | 0.196524 |
| 7 3 | 1 1 | 37 | | 0.196524 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104476 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061701 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.078836 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.078836 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.078605 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.078605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.191899
Printed all double excitations greater than 0.056344
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= 0.467428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154558 4.205724
2 0.203726 5.543660
3 0.476399 12.963487
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= 0.476399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154029 4.191346
2 0.202188 5.501803
3 0.475726 12.945156
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= 0.475726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154067 4.192386
2 0.202294 5.504700
3 0.475772 12.946404
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.694877383858824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1439 %
Double Excitation Contribution : 3.8561 %
||T1||/||T2|| : 4.9933
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 | | 0.690998 |
| 7 3 | 1 1 | 37 | | -0.690998 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043434 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.070775 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043434 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.070775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution : 3.4167 %
||T1||/||T2|| : 5.3167
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 | | 0.375230 |
| 6 2 | 1 1 | 29 | | -0.628872 |
| 7 3 | 1 1 | 37 | | -0.628872 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039920 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039920 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061461 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0611 %
Double Excitation Contribution : 7.9389 %
||T1||/||T2|| : 3.4053
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 | | 0.869081 |
| 6 2 | 1 1 | 29 | | 0.215660 |
| 7 3 | 1 1 | 37 | | 0.215660 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104027 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061521 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079564 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079564 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.079679 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.079679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056352
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= 0.202294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167166 4.548829
2 0.236886 6.445997
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= 0.236886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165790 4.511365
2 0.233587 6.356217
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= 0.233587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165922 4.514964
2 0.233912 6.365078
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= 0.233912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165909 4.514620
2 0.233884 6.364313
Converged root to diff. 0.000028 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.936764772768740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0151 %
Double Excitation Contribution : 3.9849 %
||T1||/||T2|| : 4.9086
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 | | 0.690268 |
| 7 3 | 1 1 | 37 | | -0.690268 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043398 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043398 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043074 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069975 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043074 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3599 %
Double Excitation Contribution : 3.6401 %
||T1||/||T2|| : 5.1451
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 | | 0.443152 |
| 6 2 | 1 1 | 29 | | -0.604589 |
| 7 3 | 1 1 | 37 | | -0.604589 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041102 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041779 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041779 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060486 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168546 4.586360
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.168546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168449 4.583740
Converged root to diff. 0.000096 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.002199621869877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9879 %
Double Excitation Contribution : 4.0121 %
||T1||/||T2|| : 4.8912
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 | | 0.690107 |
| 7 3 | 1 1 | 37 | | -0.690107 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044690 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044690 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.042968 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069771 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.042968 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040061
*******************************************************************************
--------------------------
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= 0.318853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0503513378 1.3701295981
2 0.1020699209 2.7774638336
3 0.3104737589 8.4484207394
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.120297648288073
@@ 5 2 -109.068579065187393
@@ 5 3 -108.860175227218107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4871 %
||T1||/||T2|| : 12.4852
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 | | 0.695494 |
| 7 3 | 1 1 | 37 | | 0.695494 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006285 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006335 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003893 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006285 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006335 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003893 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004882 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003466 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004333 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003216 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004832 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003216 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004832 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004333 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004882 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003466 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004760 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004760 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005221 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004328 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005124 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012971 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015548 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012971 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004760 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005221 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004328 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004760 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012971 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005124 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015548 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012971 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3566 %
Double Excitation Contribution (+/-): 0.1005 % / 0.5430 %
||T1||/||T2|| : 12.4265
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 | | -0.699867 |
| 7 3 | 1 1 | 37 | | 0.699867 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004998 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004998 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006720 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005708 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006543 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003613 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006720 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005708 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006543 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003613 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010548 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009379 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003636 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005148 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012952 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004266 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004292 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009335 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004118 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005289 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004292 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004118 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006150 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010548 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003501 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009379 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003636 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012952 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009335 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004266 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005148 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003801 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003801 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007594 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003943 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012481 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005693 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003577 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003451 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003684 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003901 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003619 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003571 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003740 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003426 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006293 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004074 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003502 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012716 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005520 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015182 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003875 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003677 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004465 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003466 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007594 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003901 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003619 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003943 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012481 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005693 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003451 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003577 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003677 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003571 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006293 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003740 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003426 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004074 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005520 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015182 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012716 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003502 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003875 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004465 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003466 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007906 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003594 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006150 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007906 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003501 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003594 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7575 %
Double Excitation Contribution (+/-): 0.1842 % / 1.0584 %
||T1||/||T2|| : 8.9152
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 | | 0.956732 |
| 5 1 | 2 2 | 16 | | -0.219097 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022294
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= 0.310474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050419 1.371957
2 0.102329 2.784517
3 0.310584 8.451415
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= 0.310584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050418 1.371934
2 0.102326 2.784427
3 0.310582 8.451376
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.860066641016303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3625 %
Double Excitation Contribution (+/-): 0.1503 % / 0.4871 %
||T1||/||T2|| : 12.4850
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 | | 0.695487 |
| 7 3 | 1 1 | 37 | | 0.695487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006286 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006334 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003894 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006286 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006334 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003894 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004886 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003467 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004332 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003217 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004831 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003217 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004831 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004332 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004886 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003467 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004761 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004761 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005222 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004329 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005125 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012970 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015550 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012970 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008312 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004761 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005222 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004329 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004761 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012970 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005125 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008312 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015550 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012970 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3564 %
Double Excitation Contribution (+/-): 0.1004 % / 0.5432 %
||T1||/||T2|| : 12.4248
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 | | -0.699860 |
| 7 3 | 1 1 | 37 | | 0.699860 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004999 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004999 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006728 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005716 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006545 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003616 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006728 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005716 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006545 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003616 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010599 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009405 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003651 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005147 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012954 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004261 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004291 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005288 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009324 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004117 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005288 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004291 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004117 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006140 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010599 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003499 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009405 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003651 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012954 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009324 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004261 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005147 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003802 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003802 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007595 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012479 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005692 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004270 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003576 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003452 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003682 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003900 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003617 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003579 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003742 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003429 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006297 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004073 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012714 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005510 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015168 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003874 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003676 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004467 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003465 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007595 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003900 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003617 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012479 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005692 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004270 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003452 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003682 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003576 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003676 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003579 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006297 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003742 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003429 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004073 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005510 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015168 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012714 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003874 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004467 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003465 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007900 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006140 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007900 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003499 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7575 %
Double Excitation Contribution (+/-): 0.1842 % / 1.0583 %
||T1||/||T2|| : 8.9152
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 | | 0.956726 |
| 5 1 | 2 2 | 16 | | -0.219095 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022294
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= 0.102326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052089 1.417423
2 0.107910 2.936377
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= 0.107910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052054 1.416461
2 0.107784 2.932939
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= 0.107784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052055 1.416483
2 0.107786 2.933017
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.062862582528197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3672 %
Double Excitation Contribution (+/-): 0.1494 % / 0.4835 %
||T1||/||T2|| : 12.5306
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 | | 0.695204 |
| 7 3 | 1 1 | 37 | | 0.695204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005452 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005452 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007288 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006331 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006355 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003915 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007288 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006331 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006355 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003915 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009033 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004594 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003391 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003801 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004318 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005202 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003350 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004881 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004788 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010701 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003801 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003350 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004881 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004788 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003269 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004210 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003509 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004465 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009033 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006104 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004313 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010701 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005202 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004594 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003391 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004272 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004272 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004041 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004766 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004766 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005236 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012511 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005707 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004243 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012511 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004243 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003834 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004300 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003578 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003826 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003853 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005516 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005111 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003756 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003219 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006922 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003530 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004396 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012935 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015366 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003972 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012935 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003219 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004396 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004671 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003527 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012511 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003826 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003853 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004766 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005236 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004243 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004041 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012511 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005707 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004243 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004300 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003578 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003834 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004766 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003219 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012935 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005516 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006922 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005111 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003756 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003219 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004396 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015366 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012935 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003530 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004396 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003972 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004671 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003527 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004465 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006104 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004313 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003269 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004210 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3524 %
Double Excitation Contribution (+/-): 0.0987 % / 0.5490 %
||T1||/||T2|| : 12.3858
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 | | -0.699668 |
| 7 3 | 1 1 | 37 | | 0.699668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005064 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005064 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006886 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005803 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006595 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003649 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006886 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005803 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006595 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003649 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011583 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009973 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003925 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004794 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003756 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012937 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005169 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004241 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004271 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004632 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004306 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005260 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009205 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004896 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004099 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003756 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004306 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005260 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004271 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004896 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004099 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005861 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011583 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003407 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009973 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003925 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012937 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005169 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009205 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004241 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004632 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004794 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003834 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003834 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007603 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003874 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004367 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012455 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005690 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004059 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003569 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003448 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003646 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003913 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003604 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003674 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003756 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003441 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003328 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006365 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004071 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012685 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005292 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005071 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015098 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003864 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003531 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003664 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004473 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003472 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007603 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003913 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003604 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004367 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003874 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012455 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005690 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003448 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003646 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004059 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003569 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003531 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003664 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003674 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006365 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003756 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003441 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003328 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004071 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005292 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005071 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015098 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012685 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003864 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004473 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003472 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005871 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006620 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007848 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004829 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005645 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007345 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003561 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005871 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006620 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005861 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007848 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003407 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003561 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004829 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005645 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052434 1.426809
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.052434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052432 1.426747
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.118216997708629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3680 %
Double Excitation Contribution (+/-): 0.1492 % / 0.4828 %
||T1||/||T2|| : 12.5395
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 | | 0.695146 |
| 7 3 | 1 1 | 37 | | 0.695146 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005467 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005467 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007310 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006343 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006362 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003920 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007310 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006343 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006362 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003920 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009008 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004540 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003376 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003800 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004310 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005204 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003347 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004872 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004777 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010681 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003800 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003347 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004872 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004777 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003266 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004203 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003507 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004482 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009008 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006112 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009370 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004305 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010681 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004310 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005204 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004540 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003376 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004282 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004282 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004034 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004767 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004767 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005238 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012502 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005703 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004242 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012502 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004242 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003832 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004294 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003570 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003823 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003843 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005518 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005109 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003752 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003218 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003529 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004395 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012926 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015328 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003966 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012926 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003218 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004395 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004673 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003526 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012502 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003823 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003843 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004767 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005238 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004242 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004034 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012502 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005703 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004242 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004294 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003570 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003832 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004767 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003218 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012926 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005518 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005109 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003752 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003218 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004395 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015328 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012926 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003529 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004395 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003966 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004673 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003526 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004482 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006112 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009370 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004305 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003266 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004203 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003180
*******************************************************************************
--------------------------
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= 0.595137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1677173661 4.5638216876
2 0.3384595912 9.2099539770
3 0.5267665361 14.3340466027
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.002931619976820
@@ 6 2 -108.832189394827594
@@ 6 3 -108.643882449979117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6858 %
Double Excitation Contribution : 5.3142 %
||T1||/||T2|| : 4.2211
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 | | 0.967889 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.112892 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.063588 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6612 %
Double Excitation Contribution : 4.3388 %
||T1||/||T2|| : 4.6955
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 | | 0.957664 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.079297 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0410 %
Double Excitation Contribution : 64.9590 %
||T1||/||T2|| : 0.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.563332 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603271 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.239963 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.118391
Printed all double excitations greater than 0.161194
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= 0.526767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170481 4.639036
2 0.341432 9.290832
3 0.530512 14.435972
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= 0.530512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170341 4.635211
2 0.341280 9.286689
3 0.530318 14.430688
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= 0.530318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170348 4.635402
2 0.341287 9.286897
3 0.530329 14.431000
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.640319489232709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6233 %
Double Excitation Contribution : 5.3767 %
||T1||/||T2|| : 4.1951
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 | | 0.967480 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.114463 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.064675 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6724 %
Double Excitation Contribution : 4.3276 %
||T1||/||T2|| : 4.7018
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 | | 0.957439 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078540 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7650 %
Double Excitation Contribution : 64.2350 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.569101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599118 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.236252 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.119608
Printed all double excitations greater than 0.160293
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= 0.341287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176451 4.801470
2 0.348034 9.470488
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= 0.348034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176265 4.796418
2 0.347826 9.464833
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= 0.347826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176271 4.796568
2 0.347832 9.465003
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.822816532110750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5000 %
Double Excitation Contribution : 5.5000 %
||T1||/||T2|| : 4.1451
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 | | 0.966636 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117619 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066760 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6990 %
Double Excitation Contribution : 4.3010 %
||T1||/||T2|| : 4.7171
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 | | 0.956925 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.076728 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180499 4.911622
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180406 4.909102
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.990242801675819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4354 %
Double Excitation Contribution : 5.5646 %
||T1||/||T2|| : 4.1195
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 | | 0.966146 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119372 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067872 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
*******************************************************************************
--------------------------
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= 0.604972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281511389 3.4871698769
2 0.2975680815 8.0972393934
3 0.5246048416 14.2752239034
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.042497847200650
@@ 6 2 -108.873080904612067
@@ 6 3 -108.646044144468988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2069 % / 1.0044 %
||T1||/||T2|| : 9.0307
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 | | 0.985527 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040441 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0063 %
Double Excitation Contribution (+/-): 0.1212 % / 0.8725 %
||T1||/||T2|| : 9.9818
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 | | 0.967639 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028677 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022898 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0600 %
Double Excitation Contribution (+/-): 10.9585 % / 70.9816 %
||T1||/||T2|| : 0.4695
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 | | -0.129791 |
| 6 1 | 1 1 | 1 | | 0.388727 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.576396 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.304148 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.558472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.084994
Printed all double excitations greater than 0.181041
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= 0.524605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131104 3.567518
2 0.300546 8.178275
3 0.529771 14.415796
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= 0.529771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130929 3.562765
2 0.300369 8.173446
3 0.529459 14.407314
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= 0.529459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130940 3.563045
2 0.300379 8.173727
3 0.529478 14.407822
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.641171240627941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7811 %
Double Excitation Contribution (+/-): 0.2051 % / 1.0138 %
||T1||/||T2|| : 9.0024
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 | | 0.985344 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040946 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0102 %
Double Excitation Contribution (+/-): 0.1207 % / 0.8692 %
||T1||/||T2|| : 10.0013
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 | | 0.967331 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028433 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022730 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1312 %
Double Excitation Contribution (+/-): 10.4079 % / 69.4608 %
||T1||/||T2|| : 0.5020
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 | | -0.130509 |
| 6 1 | 1 1 | 1 | | 0.414545 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.563558 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.296450 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.559780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.089736
Printed all double excitations greater than 0.178739
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= 0.300379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137378 3.738242
2 0.307094 8.356465
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= 0.307094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137222 3.734007
2 0.306930 8.351984
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= 0.306930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137226 3.734108
2 0.306934 8.352090
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.863715321699900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7687 %
Double Excitation Contribution (+/-): 0.2004 % / 1.0310 %
||T1||/||T2|| : 8.9562
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 | | 0.984930 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041871 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0200 %
Double Excitation Contribution (+/-): 0.1195 % / 0.8605 %
||T1||/||T2|| : 10.0519
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 | | 0.966584 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027819 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019799
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140770 3.830533
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140706 3.828818
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.029942509098433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0374 %
||T1||/||T2|| : 8.9436
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 | | 0.984704 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.022906 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042233 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
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= 0.595137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1677173661 4.5638216876
2 0.3384595912 9.2099539770
3 0.5267665361 14.3340466027
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.002931619976835
@@ 7 2 -108.832189394827594
@@ 7 3 -108.643882449979117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6858 %
Double Excitation Contribution : 5.3142 %
||T1||/||T2|| : 4.2211
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 | | 0.967889 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.063588 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.112892 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6612 %
Double Excitation Contribution : 4.3388 %
||T1||/||T2|| : 4.6955
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 | | 0.957664 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.079297 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195613
Printed all double excitations greater than 0.041660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0410 %
Double Excitation Contribution : 64.9590 %
||T1||/||T2|| : 0.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.563332 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.239963 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603271 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.118391
Printed all double excitations greater than 0.161194
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= 0.526767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170481 4.639036
2 0.341432 9.290832
3 0.530512 14.435972
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= 0.530512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170341 4.635211
2 0.341280 9.286689
3 0.530318 14.430688
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= 0.530318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170348 4.635402
2 0.341287 9.286897
3 0.530329 14.431000
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.640319489232709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6233 %
Double Excitation Contribution : 5.3767 %
||T1||/||T2|| : 4.1951
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 | | 0.967480 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.064675 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.114463 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194549
Printed all double excitations greater than 0.046375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6724 %
Double Excitation Contribution : 4.3276 %
||T1||/||T2|| : 4.7018
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 | | 0.957439 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078540 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7650 %
Double Excitation Contribution : 64.2350 %
||T1||/||T2|| : 0.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.569101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.236252 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599118 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.119608
Printed all double excitations greater than 0.160293
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= 0.341287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176451 4.801470
2 0.348034 9.470488
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= 0.348034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176265 4.796418
2 0.347826 9.464833
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= 0.347826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176271 4.796568
2 0.347832 9.465003
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.822816532110750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5000 %
Double Excitation Contribution : 5.5000 %
||T1||/||T2|| : 4.1451
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 | | 0.966636 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066760 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117619 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6990 %
Double Excitation Contribution : 4.3010 %
||T1||/||T2|| : 4.7171
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 | | 0.956925 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.076728 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180499 4.911622
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180406 4.909102
Converged root to diff. 0.000093 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.990242801675819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4354 %
Double Excitation Contribution : 5.5646 %
||T1||/||T2|| : 4.1195
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 | | 0.966146 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067872 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119372 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
*******************************************************************************
--------------------------
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= 0.604972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281511389 3.4871698769
2 0.2975680815 8.0972393934
3 0.5246048416 14.2752239034
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.042497847200650
@@ 7 2 -108.873080904612067
@@ 7 3 -108.646044144469002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7887 %
Double Excitation Contribution (+/-): 0.2069 % / 1.0044 %
||T1||/||T2|| : 9.0307
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 | | 0.985527 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040441 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0063 %
Double Excitation Contribution (+/-): 0.1212 % / 0.8725 %
||T1||/||T2|| : 9.9818
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 | | 0.967639 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028677 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022898 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0600 %
Double Excitation Contribution (+/-): 10.9585 % / 70.9816 %
||T1||/||T2|| : 0.4695
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 | | -0.129791 |
| 7 1 | 1 1 | 1 | | 0.388727 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.304148 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.576396 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.558472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.084994
Printed all double excitations greater than 0.181041
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= 0.524605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131104 3.567518
2 0.300546 8.178275
3 0.529771 14.415796
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= 0.529771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130929 3.562765
2 0.300369 8.173446
3 0.529459 14.407314
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= 0.529459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130940 3.563045
2 0.300379 8.173727
3 0.529478 14.407822
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.641171240627941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7811 %
Double Excitation Contribution (+/-): 0.2051 % / 1.0138 %
||T1||/||T2|| : 9.0024
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 | | 0.985344 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040946 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0102 %
Double Excitation Contribution (+/-): 0.1207 % / 0.8692 %
||T1||/||T2|| : 10.0013
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 | | 0.967331 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028433 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022730 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1312 %
Double Excitation Contribution (+/-): 10.4079 % / 69.4608 %
||T1||/||T2|| : 0.5020
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 | | -0.130509 |
| 7 1 | 1 1 | 1 | | 0.414545 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.296450 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.563558 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.559780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.089736
Printed all double excitations greater than 0.178739
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= 0.300379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137378 3.738242
2 0.307094 8.356465
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= 0.307094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137222 3.734007
2 0.306930 8.351984
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= 0.306930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137226 3.734108
2 0.306934 8.352090
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.863715321699900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7687 %
Double Excitation Contribution (+/-): 0.2004 % / 1.0310 %
||T1||/||T2|| : 8.9562
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 | | 0.984930 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041871 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0200 %
Double Excitation Contribution (+/-): 0.1195 % / 0.8605 %
||T1||/||T2|| : 10.0519
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 | | 0.966584 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027819 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019799
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140770 3.830533
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140706 3.828818
Converged root to diff. 0.000063 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.029942509098447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0374 %
||T1||/||T2|| : 8.9436
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 | | 0.984704 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042233 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025999 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
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= 0.814477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1014054517 2.7593827072
2 0.1249955827 3.4013028258
3 0.7413672620 20.1736294061
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.069243534376426
@@ 8 2 -109.045653403362792
@@ 8 3 -108.429281724107241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8221 %
Double Excitation Contribution : 2.1779 %
||T1||/||T2|| : 6.7019
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 | | -0.696940 |
| 7 2 | 1 1 | 7 | | 0.696940 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008373 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008373 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007706 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008525 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007706 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008525 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010673 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006023 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010673 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006023 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012783 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015679 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.006090 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009437 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013939 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.011408 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009437 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014310 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013807 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012898 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012898 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013807 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006066 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012783 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006066 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013939 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.011408 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009437 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015679 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.006090 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009437 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014310 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006502 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006502 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014730 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023906 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008110 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008753 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008267 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023906 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008267 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006578 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007361 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006241 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007839 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008110 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009728 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009728 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006774 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007307 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025116 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007307 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008673 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006774 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025116 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008673 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008624 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007028 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014730 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008110 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008110 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008753 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023906 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008267 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023906 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008267 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006241 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007839 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006578 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007361 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006774 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007307 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006774 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009728 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008673 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007307 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009729 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025116 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025116 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008673 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008624 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007028 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012783 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.007860 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009437 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007348 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017416 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009437 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006385 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018325 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006306 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006170 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.017802 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006805 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014310 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006219 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010426 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008292 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006726 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006109 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005972 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008879 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012783 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009437 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007348 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.007860 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009437 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.017802 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006805 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014310 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006219 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010426 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008292 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005972 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008879 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018325 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006306 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017416 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006385 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006726 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006109 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.005903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4261 %
Double Excitation Contribution : 3.5739 %
||T1||/||T2|| : 5.1943
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 | | 0.692565 |
| 7 2 | 1 1 | 7 | | 0.692565 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043548 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071922 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043548 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8618 %
Double Excitation Contribution : 99.1382 %
||T1||/||T2|| : 0.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.037462 |
| 7 2 | 1 1 | 7 | | -0.037462 |
| 8 1 | 1 2 | 4 | | -0.071746 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675937 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.018566
Printed all double excitations greater than 0.199136
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= 0.741367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110512 3.007190
2 0.133342 3.628418
3 0.751083 20.438017
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= 0.751083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109407 2.977125
2 0.132324 3.600711
3 0.749874 20.405112
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= 0.749874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109545 2.980871
2 0.132450 3.604145
3 0.750026 20.409240
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= 0.750026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.109528 2.980419
2 0.132435 3.603727
3 0.750007 20.408723
Converged root to diff. 0.000019 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.420642202280234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7731 %
Double Excitation Contribution : 2.2269 %
||T1||/||T2|| : 6.6261
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 | | -0.696627 |
| 7 2 | 1 1 | 7 | | 0.696627 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008447 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008447 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008104 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008774 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008104 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008774 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010775 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006090 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010775 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006090 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012814 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.017920 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.007392 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009361 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015778 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012582 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009361 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014341 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014008 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013031 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013031 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014008 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006061 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012814 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006061 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015778 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012582 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009361 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.017920 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.007392 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009361 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014341 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006540 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006540 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014779 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023961 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008160 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008777 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008280 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023961 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008280 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006506 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007373 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006261 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007783 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008160 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009873 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009873 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006789 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007299 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007299 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008689 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006789 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025169 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008689 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008647 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007056 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014779 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008160 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008160 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008777 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023961 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008280 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023961 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008280 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006261 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007783 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006506 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007373 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006789 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007299 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006789 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009873 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008689 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007299 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009873 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025169 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008689 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008647 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007056 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012814 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009030 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009361 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007350 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017499 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009361 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006366 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018476 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006287 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006160 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016955 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006590 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014341 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006206 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010413 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008309 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006711 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006140 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005977 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008906 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012814 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009361 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007350 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009030 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009361 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016955 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006590 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014341 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006206 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010413 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008309 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005977 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008906 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018476 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006287 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017499 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006366 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006711 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006140 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.005969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3609 %
Double Excitation Contribution : 3.6391 %
||T1||/||T2|| : 5.1458
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 | | 0.692203 |
| 7 2 | 1 1 | 7 | | 0.692203 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043609 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071727 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043609 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8484 %
Double Excitation Contribution : 99.1516 %
||T1||/||T2|| : 0.0925
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 | | -0.036020 |
| 7 2 | 1 1 | 7 | | -0.036020 |
| 8 1 | 1 2 | 4 | | -0.072786 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673155 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.018422
Printed all double excitations greater than 0.199150
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= 0.132435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149036 4.055484
2 0.169758 4.619340
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= 0.169758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147636 4.017381
2 0.168403 4.582470
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= 0.168403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147686 4.018737
2 0.168451 4.583783
Converged root to diff. -0.000048 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.002198050566619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4455 %
Double Excitation Contribution : 2.5545 %
||T1||/||T2|| : 6.1763
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 | | -0.694669 |
| 7 2 | 1 1 | 7 | | 0.694669 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008926 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008926 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010120 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009972 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010120 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009972 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011341 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006464 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011341 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006464 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027781 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012924 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009070 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023799 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017561 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007227 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009070 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013563 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013563 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023799 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017561 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007227 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009070 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027781 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012924 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009070 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006795 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006795 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014968 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024122 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008359 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008872 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024122 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007374 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007435 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008359 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010503 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010503 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006848 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007228 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025313 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007228 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008748 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006848 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025313 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008748 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008727 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007183 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014968 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008359 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008359 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008872 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024122 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024122 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007435 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007374 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006848 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007228 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006848 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010503 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008748 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007228 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010503 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025313 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025313 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008748 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008727 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007183 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007857 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014137 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009070 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007331 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017662 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011838 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009500 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009070 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012548 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010271 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008324 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006607 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009018 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011838 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009500 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009070 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007331 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007857 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014137 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009070 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012548 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010271 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008324 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009018 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017662 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.006393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9882 %
Double Excitation Contribution : 4.0118 %
||T1||/||T2|| : 4.8915
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 | | 0.690110 |
| 7 2 | 1 1 | 7 | | 0.690110 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.042976 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069776 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.042976 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195947
Printed all double excitations greater than 0.040059
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148473 4.040150
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148445 4.039384
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.022204342299219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4372 %
Double Excitation Contribution : 2.5628 %
||T1||/||T2|| : 6.1660
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 | | -0.694621 |
| 7 2 | 1 1 | 7 | | 0.694621 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008937 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008937 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010166 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.010000 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010166 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.010000 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011354 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006472 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011354 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006472 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027971 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013036 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009064 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023956 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017661 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007273 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009064 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014905 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013569 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013569 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014905 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023956 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017661 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007273 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009064 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027971 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013036 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009064 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006802 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006802 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014971 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024123 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008363 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008874 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024123 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007372 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007430 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008363 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010512 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010512 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006849 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007226 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025314 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007226 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008749 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006849 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025314 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008749 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008731 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007184 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014971 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008363 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008363 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008874 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024123 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024123 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007430 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007372 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006849 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007226 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006849 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010512 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008749 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007226 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010512 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025314 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025314 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008749 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008731 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007184 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008038 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014243 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009064 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007330 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017659 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012052 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009619 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009064 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018995 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012456 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010267 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008322 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006604 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009021 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012052 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009619 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009064 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007330 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008038 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014243 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009064 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012456 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010267 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008322 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009021 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018995 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017659 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197421
Printed all double excitations greater than 0.006404
*******************************************************************************
--------------------------
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= 0.728439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0829015397 2.2558656481
2 0.1126676682 3.0658432087
3 0.6102852443 16.6067062613
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.087747446388434
@@ 8 2 -109.057981317831178
@@ 8 3 -108.560363741740346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3716 %
Double Excitation Contribution (+/-): 0.1068 % / 0.5216 %
||T1||/||T2|| : 12.5752
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 | | 0.700452 |
| 7 2 | 1 1 | 7 | | 0.700452 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004807 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004807 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006165 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005388 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006165 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005388 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006372 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003504 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006372 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003504 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004237 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003538 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012261 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005760 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003759 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007302 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007302 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003759 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007043 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012261 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003802 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005760 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004237 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003538 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003706 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003706 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007549 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003826 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003621 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004349 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004263 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003894 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005681 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004038 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003445 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003780 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003918 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003241 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003694 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003378 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006034 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005121 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007004 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015208 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003866 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003496 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003500 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012747 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003701 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003497 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003315 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005655 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004373 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004440 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003431 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007549 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003894 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003918 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004349 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005681 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004263 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003445 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003780 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004038 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003826 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003621 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003241 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006034 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003694 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003378 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003500 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003701 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003315 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005121 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007004 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015208 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003496 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005655 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003497 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012747 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004373 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003866 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004440 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003431 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005867 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006616 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005369 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003774 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005478 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004884 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009253 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006379 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003252 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007358 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003206 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004398 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005350 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004288 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003467 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003236 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004601 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005867 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006616 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007043 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003802 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004884 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003774 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005369 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006379 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003252 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007358 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003206 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004398 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005350 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004288 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004601 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009253 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005478 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003467 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8915 %
Double Excitation Contribution (+/-): 0.1232 % / 0.9853 %
||T1||/||T2|| : 9.4452
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 | | 0.700074 |
| 7 2 | 1 1 | 7 | | -0.700074 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023600 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036692 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023600 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7919 %
Double Excitation Contribution (+/-): 0.6988 % / 97.5093 %
||T1||/||T2|| : 0.1351
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 | | 0.038236 |
| 8 1 | 1 2 | 4 | | -0.121030 |
| 8 1 | 3 2 | 6 | | -0.028268 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683162 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.026773
Printed all double excitations greater than 0.198200
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= 0.610285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.090156 2.453283
2 0.120204 3.270916
3 0.617051 16.790808
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= 0.617051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089800 2.443596
2 0.119829 3.260710
3 0.616685 16.780855
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= 0.616685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089820 2.444115
2 0.119849 3.261250
3 0.616704 16.781383
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.553944486908364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3665 %
Double Excitation Contribution (+/-): 0.1044 % / 0.5291 %
||T1||/||T2|| : 12.5245
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 | | 0.700253 |
| 7 2 | 1 1 | 7 | | 0.700253 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004868 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004868 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006363 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005502 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006363 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005502 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006430 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003540 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006430 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003540 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004920 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003959 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012855 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006129 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003814 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007330 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007330 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003814 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006726 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012855 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003692 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006129 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004920 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003959 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003736 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003736 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007567 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003858 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003626 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004356 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004266 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003895 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005686 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003450 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003748 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003929 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003356 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003708 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003393 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006127 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005177 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006484 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015213 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003874 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003309 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003510 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012744 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003694 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003500 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003320 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005657 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004074 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004377 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004451 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003444 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007567 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003895 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003929 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004356 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005686 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004266 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003450 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003748 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003858 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003626 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003356 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006127 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003708 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003393 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003510 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003694 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003320 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005177 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004074 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006484 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015213 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003309 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005657 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003500 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012744 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004377 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003874 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004451 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003444 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005873 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006624 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004650 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003771 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005484 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003374 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009249 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005951 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003192 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004379 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005333 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004283 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003459 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003238 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004611 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005873 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006624 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006726 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003374 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003692 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003771 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004650 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005951 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003192 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004379 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005333 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004283 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004611 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009249 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005484 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003459 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.1210 % / 0.9889 %
||T1||/||T2|| : 9.4394
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 | | 0.699903 |
| 7 2 | 1 1 | 7 | | -0.699903 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023274 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036371 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023274 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8429 %
Double Excitation Contribution (+/-): 0.6975 % / 97.4596 %
||T1||/||T2|| : 0.1370
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 | | 0.039170 |
| 8 1 | 1 2 | 4 | | -0.122619 |
| 8 1 | 3 2 | 6 | | -0.028416 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682692 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.027151
Printed all double excitations greater than 0.198148
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= 0.119849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107500 2.925237
2 0.138830 3.777754
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= 0.138830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107050 2.912973
2 0.138330 3.764140
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= 0.138330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107062 2.913294
2 0.138342 3.764487
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.032306634578447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.0989 % / 0.5481 %
||T1||/||T2|| : 12.3925
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 | | 0.699696 |
| 7 2 | 1 1 | 7 | | 0.699696 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005055 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005055 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006861 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005785 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006861 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005785 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006587 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003642 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006587 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003642 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006494 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004925 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014167 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006956 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003264 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003933 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007352 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007352 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003933 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005897 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014167 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003417 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006956 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003264 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006494 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004925 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003828 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003828 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007601 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012459 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003607 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004366 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003876 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005690 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003570 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003449 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003649 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003941 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003656 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003752 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003437 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006352 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005290 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005130 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015114 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003868 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003530 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012689 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003666 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004470 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003471 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007601 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003876 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003941 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004366 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005690 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012459 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003449 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003649 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003570 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003607 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003656 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006352 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003752 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003437 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003530 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003666 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005290 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005130 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015114 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012689 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003868 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004470 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003471 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005872 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006622 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004044 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005445 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003839 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009158 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004839 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007347 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004310 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005265 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004246 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003432 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003221 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004631 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005872 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006622 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005897 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003417 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003839 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004044 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004839 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007347 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004310 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005265 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004246 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004631 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009158 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005445 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003432 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8926 %
Double Excitation Contribution (+/-): 0.1156 % / 0.9918 %
||T1||/||T2|| : 9.4500
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 | | 0.699441 |
| 7 2 | 1 1 | 7 | | -0.699441 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022191 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035229 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022191 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021047
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107802 2.933433
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107785 2.932976
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.062864086353528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3524 %
Double Excitation Contribution (+/-): 0.0987 % / 0.5488 %
||T1||/||T2|| : 12.3866
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 | | 0.699672 |
| 7 2 | 1 1 | 7 | | 0.699672 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005063 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005063 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006883 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005801 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006883 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005801 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006594 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003648 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006594 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003648 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006555 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004968 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014215 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006992 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003279 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003935 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007349 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007349 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003935 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005866 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014215 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003409 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006992 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003279 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006555 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004968 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003834 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003834 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007602 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012456 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003605 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004367 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003874 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005691 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003569 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003448 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003942 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003671 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003756 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003441 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006364 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005291 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005078 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015104 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003865 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003531 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012686 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003665 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004472 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003472 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007602 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003874 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003942 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004367 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005691 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012456 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003448 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003569 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003605 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003671 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006364 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003756 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003441 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003531 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003665 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005291 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005078 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015104 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012686 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003865 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004472 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003472 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005871 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004085 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005439 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005196 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003879 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009148 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004798 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007346 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004306 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005261 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004243 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003430 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004632 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005871 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005866 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005196 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003409 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003879 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004085 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004798 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007346 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004306 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005261 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004243 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004632 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009148 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005439 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6323949182
Total MP2 energy: -109.2194203603
Total CC2 energy: -109.2640420901
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6271945 | 17.06683 | 137653.276 | 87.79 |
| ^1Ag | 2 | 0.6284505 | 17.10101 | 137928.947 | 90.76 |
| ^1Ag | 3 | 0.7148418 | 19.45184 | 156889.642 | 64.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5729332 | 15.59031 | 125744.304 | 95.62 |
| ^3Ag | 2 | 0.6120085 | 16.65360 | 134320.340 | 97.01 |
| ^3Ag | 3 | 0.7171804 | 19.51547 | 157402.902 | 92.66 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4564113 | 12.41958 | 100170.695 | 79.26 |
| ^1B3u | 2 | 0.6599577 | 17.95836 | 144843.972 | 94.93 |
| ^1B3u | 3 | 0.7407070 | 20.15566 | 162566.401 | 88.80 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3934602 | 10.70660 | 86354.537 | 95.44 |
| ^3B3u | 2 | 0.6373716 | 17.34376 | 139886.898 | 98.46 |
| ^3B3u | 3 | 0.7255117 | 19.74218 | 159231.406 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4564114 | 12.41959 | 100170.715 | 79.26 |
| ^1B2u | 2 | 0.6599576 | 17.95836 | 144843.954 | 94.93 |
| ^1B2u | 3 | 0.7407056 | 20.15562 | 162566.087 | 88.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3934609 | 10.70662 | 86354.680 | 95.44 |
| ^3B2u | 2 | 0.6373710 | 17.34375 | 139886.763 | 98.46 |
| ^3B2u | 3 | 0.7255093 | 19.74211 | 159230.889 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7258313 | 19.75087 | 159301.553 | 65.19 |
| ^1B1g | 2 | 0.7343633 | 19.98304 | 161174.106 | 66.73 |
| ^1B1g | 3 | 0.9031233 | 24.57523 | 198212.650 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7281591 | 19.81422 | 159812.440 | 90.34 |
| ^3B1g | 2 | 0.7334313 | 19.95768 | 160969.556 | 88.19 |
| ^3B1g | 3 | 0.9035536 | 24.58694 | 198307.092 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2739142 | 7.45359 | 60117.228 | 96.91 |
| ^1B1u | 2 | 0.3554163 | 9.67137 | 78004.870 | 95.96 |
| ^1B1u | 3 | 0.5236950 | 14.25047 | 114937.768 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1540419 | 4.19169 | 33808.294 | 99.31 |
| ^3B1u | 2 | 0.2014369 | 5.48138 | 44210.281 | 99.27 |
| ^3B1u | 3 | 0.3694586 | 10.05348 | 81086.785 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 |
| ^1B2g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 |
| ^1B2g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 |
| ^3B2g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 |
| ^3B2g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 |
| ^1B3g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 |
| ^1B3g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 |
| ^3B3g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 |
| ^3B3g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2440667 | 6.64139 | 53566.456 | 97.46 |
| ^1Au | 2 | 0.2739144 | 7.45359 | 60117.253 | 96.91 |
| ^1Au | 3 | 0.8763336 | 23.84625 | 192332.984 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2014358 | 5.48135 | 44210.055 | 99.27 |
| ^3Au | 2 | 0.2406593 | 6.54867 | 52818.611 | 99.05 |
| ^3Au | 3 | 0.8720010 | 23.72836 | 191382.105 | 97.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6368476098
2 ^1Ag -108.6355915597
3 ^1Ag -108.5492002751
1 ^3Ag -108.6911088785
2 ^3Ag -108.6520335829
3 ^3Ag -108.5468616927
1 ^1B3u -108.8076308188
2 ^1B3u -108.6040843867
3 ^1B3u -108.5233350602
1 ^3B3u -108.8705818638
2 ^3B3u -108.6266704791
3 ^3B3u -108.5385304167
1 ^1B2u -108.8076307242
2 ^1B2u -108.6040844684
3 ^1B2u -108.5233364889
1 ^3B2u -108.8705812158
2 ^3B2u -108.6266710967
3 ^3B2u -108.5385327688
1 ^1B1g -108.5382108012
2 ^1B1g -108.5296788224
3 ^1B1g -108.3609187951
1 ^3B1g -108.5358830280
2 ^3B1g -108.5306108228
3 ^3B1g -108.3604884885
1 ^1B1u -108.9901278440
2 ^1B1u -108.9086257497
3 ^1B1u -108.7403470812
1 ^3B1u -109.1100001682
2 ^3B1u -109.0626052259
3 ^3B1u -108.8945835104
1 ^1B2g -109.0265001884
2 ^1B2g -108.8151937927
3 ^1B2g -108.5702338355
1 ^3B2g -109.0617647704
2 ^3B2g -108.8608196986
3 ^3B2g -108.5859673507
1 ^1B3g -109.0265001884
2 ^1B3g -108.8151937927
3 ^1B3g -108.5702338355
1 ^3B3g -109.0617647704
2 ^3B3g -108.8608196986
3 ^3B3g -108.5859673507
1 ^1Au -109.0199753541
2 ^1Au -108.9901277285
3 ^1Au -108.3877085246
1 ^3Au -109.0626062552
2 ^3Au -109.0233827903
3 ^3Au -108.3920410492
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.2640420901
Total CCSD energy: -109.1181520855
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2833897 | 7.71143 | 62196.856 | 0.95 |
| ^1Ag | 2 | 0.3453629 | 9.39780 | 75798.386 | 0.03 |
| ^1Ag | 3 | 0.4193805 | 11.41192 | 92043.370 | 6.52 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4736285 | 12.88809 | 103949.447 | 8.42 |
| ^3Ag | 2 | 0.5121764 | 13.93703 | 112409.715 | 24.85 |
| ^3Ag | 3 | 0.5811804 | 15.81472 | 127554.347 | 93.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3721716 | 10.12730 | 81682.222 | 26.44 |
| ^1B3u | 2 | 0.4296249 | 11.69069 | 94291.755 | 0.04 |
| ^1B3u | 3 | 0.4747563 | 12.91878 | 104196.961 | 19.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3514751 | 9.56412 | 77139.873 | 2.71 |
| ^3B3u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 |
| ^3B3u | 3 | 0.4227232 | 11.50288 | 92777.021 | 52.98 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3721716 | 10.12730 | 81682.219 | 26.44 |
| ^1B2u | 2 | 0.4296248 | 11.69069 | 94291.753 | 0.04 |
| ^1B2u | 3 | 0.4747563 | 12.91878 | 104196.967 | 19.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3514751 | 9.56412 | 77139.872 | 2.71 |
| ^3B2u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 |
| ^3B2u | 3 | 0.4227232 | 11.50288 | 92777.024 | 52.98 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3453626 | 9.39780 | 75798.338 | 0.02 |
| ^1B1g | 2 | 0.4193789 | 11.41188 | 92043.032 | 3.63 |
| ^1B1g | 3 | 0.4235048 | 11.52415 | 92948.559 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2819843 | 7.67318 | 61888.390 | 0.21 |
| ^3B1g | 2 | 0.3420810 | 9.30850 | 75078.094 | 0.74 |
| ^3B1g | 3 | 0.4414652 | 12.01288 | 96890.408 | 8.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1930676 | 5.25364 | 42373.437 | 95.12 |
| ^1B1u | 2 | 0.3086654 | 8.39921 | 67744.225 | 95.40 |
| ^1B1u | 3 | 0.5789254 | 15.75336 | 127059.434 | 92.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0446664 | 1.21544 | 9803.150 | 99.43 |
| ^3B1u | 2 | 0.1147922 | 3.12365 | 25193.966 | 99.31 |
| ^3B1u | 3 | 0.3188531 | 8.67643 | 69980.162 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 |
| ^1B2g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 |
| ^1B2g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 |
| ^3B2g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 |
| ^3B2g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 |
| ^1B3g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 |
| ^1B3g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 |
| ^3B3g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 |
| ^3B3g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1700631 | 4.62765 | 37324.531 | 96.68 |
| ^1Au | 2 | 0.1930676 | 5.25364 | 42373.445 | 95.12 |
| ^1Au | 3 | 0.8144766 | 22.16304 | 178756.959 | 78.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1147920 | 3.12365 | 25193.926 | 99.31 |
| ^3Au | 2 | 0.1541914 | 4.19576 | 33841.105 | 98.89 |
| ^3Au | 3 | 0.7284385 | 19.82182 | 159873.773 | 3.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8347623536
2 ^1Ag -108.7727892244
3 ^1Ag -108.6987716316
1 ^3Ag -108.6445235533
2 ^3Ag -108.6059757342
3 ^3Ag -108.5369717102
1 ^1B3u -108.7459804954
2 ^1B3u -108.6885272349
3 ^1B3u -108.6433957953
1 ^3B3u -108.7666769615
2 ^3B3u -108.7497746006
3 ^3B3u -108.6954288684
1 ^1B2u -108.7459805060
2 ^1B2u -108.6885272437
3 ^1B2u -108.6433957654
1 ^3B2u -108.7666769629
2 ^3B2u -108.7497745986
3 ^3B2u -108.6954288554
1 ^1B1g -108.7727894420
2 ^1B1g -108.6987731686
3 ^1B1g -108.6946472845
1 ^3B1g -108.8361678305
2 ^3B1g -108.7760711166
3 ^3B1g -108.6766868993
1 ^1B1u -108.9250844979
2 ^1B1u -108.8094866822
3 ^1B1u -108.5392267032
1 ^3B1u -109.0734856476
2 ^3B1u -109.0033599312
3 ^3B1u -108.7992990038
1 ^1B2g -108.9253313098
2 ^1B2g -108.7478408004
3 ^1B2g -108.5230150474
1 ^3B2g -108.9695417672
2 ^3B2g -108.7963885567
3 ^3B2g -108.5131798202
1 ^1B3g -108.9253313098
2 ^1B3g -108.7478408004
3 ^1B3g -108.5230150474
1 ^3B3g -108.9695417672
2 ^3B3g -108.7963885567
3 ^3B3g -108.5131798202
1 ^1Au -108.9480890064
2 ^1Au -108.9250844628
3 ^1Au -108.3036754435
1 ^3Au -109.0033601091
2 ^3Au -108.9639606640
3 ^3Au -108.3897135723
Total SCF energy: -108.6323949182
Total RSTAR energy: -109.1181520855
Total CC3 energy: -109.1706489861
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2200365 | 5.98750 | 48292.425 | 0.71 |
| ^1Ag | 2 | 0.2896968 | 7.88305 | 63581.095 | 0.02 |
| ^1Ag | 3 | 0.3469892 | 9.44206 | 76155.325 | 0.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3896715 | 10.60350 | 85522.997 | 3.38 |
| ^3Ag | 2 | 0.4259183 | 11.58983 | 93478.270 | 8.27 |
| ^3Ag | 3 | 0.5632573 | 15.32701 | 123620.688 | 85.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 |
| ^1B3u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 |
| ^1B3u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2678152 | 7.28762 | 58778.646 | 2.35 |
| ^3B3u | 2 | 0.3040856 | 8.27459 | 66739.067 | 27.35 |
| ^3B3u | 3 | 0.3244251 | 8.82805 | 71203.070 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 |
| ^1B2u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 |
| ^1B2u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2678152 | 7.28762 | 58778.645 | 2.35 |
| ^3B2u | 2 | 0.3040849 | 8.27457 | 66738.926 | 27.35 |
| ^3B2u | 3 | 0.3244289 | 8.82816 | 71203.917 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2896967 | 7.88305 | 63581.072 | 0.02 |
| ^1B1g | 2 | 0.3469862 | 9.44198 | 76154.670 | 0.36 |
| ^1B1g | 3 | 0.3576729 | 9.73277 | 78500.120 | 1.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2226929 | 6.05978 | 48875.440 | 0.20 |
| ^3B1g | 2 | 0.2742700 | 7.46327 | 60195.298 | 0.57 |
| ^3B1g | 3 | 0.3719592 | 10.12153 | 81635.617 | 2.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1684494 | 4.58374 | 36970.362 | 95.99 |
| ^1B1u | 2 | 0.2338842 | 6.36431 | 51331.651 | 96.36 |
| ^1B1u | 3 | 0.4757716 | 12.94640 | 104419.796 | 92.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0524320 | 1.42675 | 11507.491 | 99.37 |
| ^3B1u | 2 | 0.1077864 | 2.93302 | 23656.381 | 99.35 |
| ^3B1u | 3 | 0.3105823 | 8.45138 | 68164.945 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 |
| ^1B2g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 |
| ^1B2g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 |
| ^3B2g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 |
| ^3B2g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 |
| ^1B3g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 |
| ^1B3g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 |
| ^3B3g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 |
| ^3B3g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1484446 | 4.03938 | 32579.833 | 97.44 |
| ^1Au | 2 | 0.1684509 | 4.58378 | 36970.707 | 95.99 |
| ^1Au | 3 | 0.7500068 | 20.40872 | 164607.461 | 0.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1077849 | 2.93298 | 23656.051 | 99.35 |
| ^3Au | 2 | 0.1383424 | 3.76449 | 30362.636 | 98.89 |
| ^3Au | 3 | 0.6167045 | 16.78138 | 135350.991 | 1.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9506125061
2 ^1Ag -108.8809521988
3 ^1Ag -108.8236597928
1 ^3Ag -108.7809775360
2 ^3Ag -108.7447306450
3 ^3Ag -108.6073916801
1 ^1B3u -108.8743133429
2 ^1B3u -108.8216537683
3 ^1B3u -108.7772135591
1 ^3B3u -108.9028337661
2 ^3B3u -108.8665634192
3 ^3B3u -108.8462239273
1 ^1B2u -108.8743133429
2 ^1B2u -108.8216537683
3 ^1B2u -108.7772135591
1 ^3B2u -108.9028337705
2 ^3B2u -108.8665640602
3 ^3B2u -108.8462200655
1 ^1B1g -108.8809523054
2 ^1B1g -108.8236627776
3 ^1B1g -108.8129761170
1 ^3B1g -108.9479560923
2 ^3B1g -108.8963790237
3 ^3B1g -108.7986897415
1 ^1B1u -109.0021996219
2 ^1B1u -108.9367647728
3 ^1B1u -108.6948773839
1 ^3B1u -109.1182169977
2 ^3B1u -109.0628625825
3 ^3B1u -108.8600666410
1 ^1B2g -108.9902428017
2 ^1B2g -108.8228165321
3 ^1B2g -108.6403194892
1 ^3B2g -109.0299425091
2 ^3B2g -108.8637153217
3 ^3B2g -108.6411712406
1 ^1B3g -108.9902428017
2 ^1B3g -108.8228165321
3 ^1B3g -108.6403194892
1 ^3B3g -109.0299425091
2 ^3B3g -108.8637153217
3 ^3B3g -108.6411712406
1 ^1Au -109.0222043423
2 ^1Au -109.0021980506
3 ^1Au -108.4206422023
1 ^3Au -109.0628640864
2 ^3Au -109.0323066346
3 ^3Au -108.5539444869
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9231.051 2047.625
Date and time (Linux) : Wed Oct 9 10:08:25 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 33 minutes 52 seconds
Total wall time used in DALTON: 34 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 10:08:25 2019
Host name : nazare014.cluster
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