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BSE-PES/Data/diatomics/N2/TZ/n2_n2-19.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 08:32:51 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.900
*******************************************************************
*********** 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 0.95000000 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 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:52 2019
Host name : nazare089.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
-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 -108.542259869 3.36D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003989
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.952090040 7.10D-01 -4.10D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.987600
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.970613912 1.29D-01 -1.85D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995749
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.971860478 2.74D-02 -1.25D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995119
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.971930157 3.54D-03 -6.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995321
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.971931447 3.04D-04 -1.29D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995309
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.971931453 3.44D-05 -6.68D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995313
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.971931453 5.65D-06 -1.41D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995313
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.971931453 5.69D-07 -3.69D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.971931453361 5.69D-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 -15.64887143 -1.53864796 -0.64109204 0.40994234 0.52863957
1.04435599 1.56801212 2.02475892 3.07786433 3.86806494
4.51242547 4.79465926 5.73614481 7.67770143 9.01353020
11.70622725
2 B3u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
4.09419252 5.42130945 5.59872523
3 B2u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
4.09419252 5.42130945 5.59872523
4 B1g 1.04435599 3.86806494 4.79465926
5 B1u -15.64238538 -0.74715464 0.42451740 0.75066096 1.23478419
1.54829633 1.91854795 2.50218632 4.59417243 4.91536632
5.24632504 5.53744889 6.34485232 11.47631799 12.11478548
29.20856504
6 B2g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
4.70876881 6.35039916 7.29593265
7 B3g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
4.70876881 6.35039916 7.29593265
8 Au 1.54829633 4.91536632 5.53744889
E(LUMO) : 0.20747811 au (symmetry 6)
- E(HOMO) : -0.64109204 au (symmetry 1)
------------------------------------------
gap : 0.84857015 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.971931453361
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.761405137572
@ Final gradient norm: 0.000000569178
Date and time (Linux) : Wed Oct 9 08:32:52 2019
Host name : nazare089.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 0.7037 -0.0345 0.0141 0.0395 0.0524 0.0000 -0.2065
2 N :s -0.0088 0.5998 0.2657 -0.1553 0.1626 0.0000 -1.1823
3 N :s 0.0048 -0.0065 -0.0164 -0.5468 0.0735 -0.0000 0.8466
4 N :s 0.0000 -0.1386 0.2059 2.1411 0.0966 -0.0000 -1.3197
5 N :pz -0.0060 -0.4121 0.7212 -0.1462 -0.1082 0.0000 0.2908
6 N :pz 0.0038 0.1002 -0.0844 -0.0956 -0.7759 -0.0000 -0.8821
7 N :pz 0.0022 0.1191 -0.1007 -0.1281 1.4657 -0.0000 0.9516
8 N :dxx 0.0005 -0.0047 0.0036 -0.0581 -0.0080 -0.0027 0.1026
9 N :dyy 0.0005 -0.0047 0.0036 -0.0581 -0.0080 0.0027 0.1026
10 N :dzz 0.0011 0.0151 -0.0136 -0.0696 0.0347 -0.0000 0.1150
11 N :dxx 0.0015 -0.0084 -0.0041 -0.4058 0.0588 0.2967 0.8349
12 N :dyy 0.0015 -0.0084 -0.0041 -0.4058 0.0588 -0.2967 0.8349
13 N :dzz 0.0011 0.0037 -0.0142 -0.4510 -0.0540 -0.0000 0.1118
14 N :fxxz -0.0001 -0.0013 0.0001 0.0003 0.0498 -0.0013 0.0319
15 N :fyyz -0.0001 -0.0013 0.0001 0.0003 0.0498 0.0013 0.0319
16 N :fzzz -0.0001 -0.0052 0.0032 0.0077 0.0679 0.0000 0.0791
Orbital 8 9 10 11 12 13
1 N :s 0.5413 -0.2570 0.0000 -0.3250 -0.0000 -0.6162
2 N :s 2.4622 -1.0758 0.0000 -1.1882 -0.0000 -1.9198
3 N :s -0.3379 -0.2124 -0.0000 0.8383 0.0000 0.9824
4 N :s 0.0558 0.8013 -0.0000 -0.1549 -0.0000 0.0421
5 N :pz 1.1131 2.1297 -0.0000 0.0456 0.0000 -0.1861
6 N :pz -1.9131 -3.6633 0.0000 -1.2834 -0.0000 4.2045
7 N :pz 0.4705 -0.5974 0.0000 0.6642 -0.0000 -0.3610
8 N :dxx -0.0675 0.0063 -0.1189 -0.1014 0.3931 0.0823
9 N :dyy -0.0675 0.0063 0.1189 -0.1014 -0.3931 0.0823
10 N :dzz -0.0387 -0.0089 0.0000 0.5643 -0.0000 0.2250
11 N :dxx -0.2634 -0.2165 0.1087 0.4609 -0.1582 0.3653
12 N :dyy -0.2634 -0.2165 -0.1087 0.4609 0.1582 0.3653
13 N :dzz -0.9504 0.4807 -0.0000 -0.2515 0.0000 0.1046
14 N :fxxz 0.1102 0.1667 0.2831 0.1290 0.1115 -0.6190
15 N :fyyz 0.1102 0.1667 -0.2831 0.1290 -0.1115 -0.6190
16 N :fzzz 0.1696 0.3562 -0.0000 0.2621 -0.0000 -0.6672
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
2 N :px -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
3 N :px -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
4 N :dxz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
5 N :dxz -0.0377 0.0469 0.6837 0.0222 -0.0000 -0.3669 0.2128
6 N :fxxx -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
7 N :fxyy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
8 N :fxzz 0.0066 0.0695 -0.0254 -0.3836 -0.0000 -0.1725 -0.6978
Orbital 8
1 N :px 0.9405
2 N :px -2.4592
3 N :px -0.1126
4 N :dxz -0.5104
5 N :dxz 0.3591
6 N :fxxx 0.4410
7 N :fxyy 0.4410
8 N :fxzz -0.1072
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
2 N :py -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
3 N :py -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
4 N :dyz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
5 N :dyz -0.0377 0.0469 0.6837 0.0222 0.0000 -0.3669 0.2128
6 N :fxxy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
7 N :fyyy -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
8 N :fyzz 0.0066 0.0695 -0.0254 -0.3836 0.0000 -0.1725 -0.6978
Orbital 8
1 N :py 0.9405
2 N :py -2.4592
3 N :py -0.1126
4 N :dyz -0.5104
5 N :dyz 0.3591
6 N :fxxy 0.4410
7 N :fyyy 0.4410
8 N :fyzz -0.1072
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0053 -0.2377 0.7862
2 N :dxy 0.5935 0.2174 -0.3165
3 N :fxyz -0.0027 0.5662 0.2231
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7050 0.0010 -0.0423 -0.0358 -0.0604 -0.0000 0.1375
2 N :s -0.0072 0.6257 -0.4335 -0.0116 0.2486 -0.0000 0.9671
3 N :s 0.0040 0.0044 -0.1618 0.9121 0.1403 0.0000 -1.6558
4 N :s -0.0029 0.0331 -6.1531 -18.0242 -9.1919 0.0000 8.5130
5 N :pz -0.0048 0.3481 -0.0305 0.1863 -0.5562 0.0000 0.7686
6 N :pz 0.0036 -0.0225 0.0956 1.0150 0.4644 -0.0000 0.3390
7 N :pz 0.0021 -0.0210 3.4908 5.7371 3.7232 -0.0000 -2.0527
8 N :dxx 0.0004 0.0022 -0.0234 0.0933 0.0277 0.0118 -0.1826
9 N :dyy 0.0004 0.0022 -0.0234 0.0933 0.0277 -0.0118 -0.1826
10 N :dzz 0.0013 -0.0013 -0.0093 0.0539 -0.0306 -0.0000 -0.1390
11 N :dxx 0.0014 0.0063 -0.0494 0.8172 0.3691 -0.4795 -1.2794
12 N :dyy 0.0014 0.0063 -0.0494 0.8172 0.3691 0.4795 -1.2794
13 N :dzz 0.0016 -0.0014 -0.2639 0.4395 -0.4040 0.0000 -1.4874
14 N :fxxz -0.0000 0.0012 0.0149 -0.0358 0.0054 0.0086 0.0384
15 N :fyyz -0.0000 0.0012 0.0149 -0.0358 0.0054 -0.0086 0.0384
16 N :fzzz -0.0004 0.0013 0.0234 0.0086 0.0427 0.0000 0.0283
Orbital 8 9 10 11 12
1 N :s 0.3584 -0.1326 -0.0000 -0.0589 0.0000
2 N :s 1.9190 -0.0632 -0.0000 -0.2070 0.0000
3 N :s -0.2377 2.2030 0.0000 0.2794 -0.0000
4 N :s 8.4376 -0.9034 -0.0000 2.3471 0.0000
5 N :pz -1.4755 1.2372 -0.0000 -1.1738 0.0000
6 N :pz 0.1885 -3.3387 0.0000 0.3879 -0.0000
7 N :pz -2.7005 -0.9265 0.0000 -0.3752 -0.0000
8 N :dxx -0.0055 0.2905 -0.3957 0.1038 -0.1533
9 N :dyy -0.0055 0.2905 0.3957 0.1038 0.1533
10 N :dzz -0.0950 0.2798 0.0000 0.0323 -0.0000
11 N :dxx -0.7294 0.6660 0.3265 -0.2469 -0.1270
12 N :dyy -0.7294 0.6660 -0.3265 -0.2469 0.1270
13 N :dzz 0.2940 1.7656 -0.0000 0.1474 0.0000
14 N :fxxz -0.0968 -0.0720 -0.1644 0.3727 0.4931
15 N :fyyz -0.0968 -0.0720 0.1644 0.3727 -0.4931
16 N :fzzz -0.0586 -0.2488 -0.0000 -0.2037 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
2 N :px -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
3 N :px 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
4 N :dxz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
5 N :dxz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
6 N :fxxx 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
7 N :fxyy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
8 N :fxzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
Orbital 8
1 N :px 0.2493
2 N :px -1.5006
3 N :px -0.3989
4 N :dxz 1.0302
5 N :dxz 1.2535
6 N :fxxx 0.1103
7 N :fxyy 0.1103
8 N :fxzz -0.8731
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
2 N :py -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
3 N :py 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
4 N :dyz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
5 N :dyz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
6 N :fxxy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
7 N :fyyy 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
8 N :fyzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
Orbital 8
1 N :py 0.2493
2 N :py -1.5006
3 N :py -0.3989
4 N :dyz 1.0302
5 N :dyz 1.2535
6 N :fxxy 0.1103
7 N :fyyy 0.1103
8 N :fyzz -0.8731
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0236 -0.7915 0.3065
2 N :dxy 0.9590 0.6530 0.2540
3 N :fxyz -0.0171 -0.3289 -0.9862
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:32:52 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3585533611183394
Iter. 1: Coupled cluster CC2 energy : -109.3584007718594222
Iter. 2: Coupled cluster CC2 energy : -109.3626055336146408
Iter. 3: Coupled cluster CC2 energy : -109.3631955403687783
Iter. 4: Coupled cluster CC2 energy : -109.3631308012331402
Iter. 5: Coupled cluster CC2 energy : -109.3631298203002586
Iter. 6: Coupled cluster CC2 energy : -109.3631317096535440
Iter. 7: Coupled cluster CC2 energy : -109.3631316415359720
Iter. 8: Coupled cluster CC2 energy : -109.3631315774625250
Iter. 9: Coupled cluster CC2 energy : -109.3631315776910498
CC2 energy converged to within 0.10D-07 is -109.363131577691
Final 2-norm of the CC vector function: 3.44216489D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total MP2 energy: -109.3585533611
Total CC2 energy: -109.3631315777
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6881126277 18.7244970908
2 0.7883229642 21.4513590599
3 0.8157453389 22.1975598352
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.675018950036744
@@ 1 2 -108.574808613508907
@@ 1 3 -108.547386238757070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0581 %
Double Excitation Contribution : 4.9419 %
||T1||/||T2|| : 4.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.963802 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.093473 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.093473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194995
Printed all double excitations greater than 0.044461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7665 %
Double Excitation Contribution : 3.2335 %
||T1||/||T2|| : 5.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.714650 |
| 2 2 | 1 1 | 40 | | -0.324509 |
| 3 3 | 1 1 | 47 | | -0.324509 |
| 5 5 | 1 2 | 68 | | 0.486612 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.037593 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.047796 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.050157 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.050157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6269 %
Double Excitation Contribution : 7.3731 %
||T1||/||T2|| : 3.5444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.560532 |
| 5 5 | 1 2 | 68 | | 0.775420 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.112264 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.112264 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.082623 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.082623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.192486
Printed all double excitations greater than 0.054307
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6370507176 17.3350318368
2 0.7416400609 20.1810526415
3 0.7988354712 21.7374189266
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.726080860128675
@@ 1 2 -108.621491516834908
@@ 1 3 -108.564296106519762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.4519 % / 0.8841 %
||T1||/||T2|| : 8.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.958905 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.029852 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.029852 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041127 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0098 %
Double Excitation Contribution (+/-): 0.2868 % / 0.7034 %
||T1||/||T2|| : 9.9993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.733885 |
| 5 5 | 1 2 | 68 | | -0.630900 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.021037 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.021037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7865 %
Double Excitation Contribution (+/-): 0.4345 % / 0.7790 %
||T1||/||T2|| : 9.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.402622 |
| 2 2 | 1 1 | 40 | | 0.606326 |
| 3 3 | 1 1 | 47 | | 0.606326 |
| 5 5 | 1 2 | 68 | | 0.244526 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.022203 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.028025 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.028025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022032
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5448706244 14.8266839047
2 0.7503582642 20.4182870220
3 0.7572644203 20.6062130886
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.818260953313285
@@ 2 2 -108.612773313500711
@@ 2 3 -108.605867157418373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1130 %
Double Excitation Contribution : 5.8870 %
||T1||/||T2|| : 3.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.954189 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.130978 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194024
Printed all double excitations greater than 0.048526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6094 %
Double Excitation Contribution : 3.3906 %
||T1||/||T2|| : 5.3379
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 | 22 | | 0.784783 |
| 2 1 | 1 3 | 15 | | 0.587676 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.056751 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.041295 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.048468 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9252 %
Double Excitation Contribution : 4.0748 %
||T1||/||T2|| : 4.8519
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 | 22 | | -0.647522 |
| 2 1 | 1 3 | 15 | | 0.730366 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.042882 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | 0.047259 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.041573 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067118 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.063999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040372
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465385347 12.1509316310
2 0.7185231421 19.5520092835
3 0.7555192439 20.5587244227
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.916593043039455
@@ 2 2 -108.644608435588978
@@ 2 3 -108.607612333830573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7350 %
Double Excitation Contribution (+/-): 0.3272 % / 0.9378 %
||T1||/||T2|| : 8.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.969987 |
| 6 5 | 2 2 | 47 | | 0.198951 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.033676 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.033655 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.046443 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.3501 % / 0.6887 %
||T1||/||T2|| : 9.7604
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 | 22 | | 0.782287 |
| 2 1 | 1 3 | 15 | | 0.599978 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.028502 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.027404 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3552 % / 0.9853 %
||T1||/||T2|| : 8.5791
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 | 22 | | -0.598053 |
| 2 1 | 1 3 | 15 | | 0.785131 |
+-----------------------------------------------------------------------------+
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.024991 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.032393 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5448706244 14.8266839047
2 0.7503582642 20.4182870220
3 0.7572644203 20.6062130886
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.818260953313271
@@ 3 2 -108.612773313500711
@@ 3 3 -108.605867157418373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1130 %
Double Excitation Contribution : 5.8870 %
||T1||/||T2|| : 3.9983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.954189 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103699 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.130978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194024
Printed all double excitations greater than 0.048526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6094 %
Double Excitation Contribution : 3.3906 %
||T1||/||T2|| : 5.3379
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 | 25 | | 0.784783 |
| 3 1 | 1 3 | 15 | | 0.587676 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.041295 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.056751 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.052944 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.048468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9252 %
Double Excitation Contribution : 4.0748 %
||T1||/||T2|| : 4.8519
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 | 25 | | -0.647522 |
| 3 1 | 1 3 | 15 | | 0.730366 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | 0.047259 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.042882 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.041573 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.063999 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040372
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465385347 12.1509316310
2 0.7185231421 19.5520092835
3 0.7555192439 20.5587244227
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.916593043039455
@@ 3 2 -108.644608435588964
@@ 3 3 -108.607612333830573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7350 %
Double Excitation Contribution (+/-): 0.3272 % / 0.9378 %
||T1||/||T2|| : 8.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.969987 |
| 7 5 | 2 2 | 47 | | 0.198951 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.046443 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.033676 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023246 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.033655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9612 %
Double Excitation Contribution (+/-): 0.3501 % / 0.6887 %
||T1||/||T2|| : 9.7604
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 | 25 | | 0.782287 |
| 3 1 | 1 3 | 15 | | 0.599978 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.028502 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025639 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.027404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3552 % / 0.9853 %
||T1||/||T2|| : 8.5791
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 | 25 | | -0.598053 |
| 3 1 | 1 3 | 15 | | 0.785131 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.024991 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034148 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.032393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8330993084 22.6697853661
2 0.8373822401 22.7863298658
3 1.2102502200 32.9325837274
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.530032269283751
@@ 4 2 -108.525749337596437
@@ 4 3 -108.152881357661670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1053 %
Double Excitation Contribution : 2.8947 %
||T1||/||T2|| : 5.7919
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 | 17 | | 0.695839 |
| 3 2 | 1 1 | 10 | | 0.695839 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.038619 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036531 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.036531 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038619 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.035187 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.035187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2996 %
Double Excitation Contribution : 2.7004 %
||T1||/||T2|| : 6.0026
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 | 17 | | -0.696548 |
| 3 2 | 1 1 | 10 | | 0.696548 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.033873 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.033873 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.033873 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.033873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197281
Printed all double excitations greater than 0.032866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2865 %
Double Excitation Contribution : 4.7135 %
||T1||/||T2|| : 4.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.975439 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.080205 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.081599 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.081599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043421
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8195051780 22.2998702593
2 0.8382559521 22.8101047789
3 1.2002558240 32.6606223773
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.543626399737505
@@ 4 2 -108.524875625591093
@@ 4 3 -108.162875753684418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2271 %
Double Excitation Contribution (+/-): 0.1774 % / 0.5954 %
||T1||/||T2|| : 11.3308
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 | 17 | | 0.703082 |
| 3 2 | 1 1 | 10 | | 0.703082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003929 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003929 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006666 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004588 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005181 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007805 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.003961 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.004995 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009536 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004466 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009008 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005181 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007805 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.003961 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004588 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.006666 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005140 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.008199 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.010265 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.008199 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005140 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.007828 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.011720 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.004995 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009536 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009008 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.004466 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007828 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011720 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004859 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.009236 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009307 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010842 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004282 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005045 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.015500 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003818 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.007415 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010607 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004453 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005070 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004467 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004794 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004157 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004983 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | -0.003568 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004243 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005628 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.003631 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.014451 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003820 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004181 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004289 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007189 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004407 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004794 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004157 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004983 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | 0.003568 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004243 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.005628 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.004859 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.009236 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009307 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010842 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.004282 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005045 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.014451 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004407 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.015500 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.007415 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.010607 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.004453 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.005070 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.004467 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003820 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004181 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.004289 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.003818 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.003631 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007189 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003686 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004558 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008849 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.003686 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.003695 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.004135 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004558 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008849 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004135 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.003695 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004187 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004187 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.004380 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.009554 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.004954 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.004495 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | 0.004275 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004020 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.012611 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005383 |
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.003937 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004118 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.003620 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.003910 |
| 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | -0.003927 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.015664 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.006330 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.004380 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.004954 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.003910 |
| 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | -0.003927 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.003620 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | -0.004495 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | 0.004275 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.004020 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009554 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015664 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006330 |
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | 0.003937 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.012611 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005383 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.003517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.1833 % / 0.6859 %
||T1||/||T2|| : 10.6792
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 | 17 | | -0.703086 |
| 3 2 | 1 1 | 10 | | 0.703086 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008339 |
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003970 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | -0.004104 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | -0.003970 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.006752 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004709 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.006752 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005094 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009691 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.004517 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009212 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.006752 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004709 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006752 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005190 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010197 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005166 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005190 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (+) 1347 | 0.004625 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005166 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005190 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006044 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005190 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.007939 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.011942 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005094 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.009691 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.009212 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.004517 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.007939 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.011942 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.004963 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.009400 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009416 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.010990 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.004321 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005090 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018168 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.003855 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.007517 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.010752 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004507 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.005134 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004506 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.004269 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004848 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004201 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005044 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004269 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005681 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016048 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003847 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004215 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.004322 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.004269 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008140 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.003947 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | 0.004848 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004201 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005044 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004269 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005681 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.004963 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.009400 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.009416 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010990 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.004321 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.005090 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.016048 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.003947 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.018168 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.007517 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.010752 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004507 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.005134 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004506 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.003847 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004215 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004322 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.003855 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008140 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.003847 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.003847 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.003769 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.004597 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.009010 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003769 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004185 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004597 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.009010 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.004185 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004229 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.004229 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.005335 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010848 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.008139 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (+) 9054 | -0.004532 |
| 8 5 1 1 | 3 1 1 3 | 3 29 | (-) 9054 | 0.004324 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.004074 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.012778 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005432 |
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | 0.003986 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004740 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.004003 |
| 6 5 3 1 | 3 14 1 2 | 20 28 | (-) 9040 | -0.003960 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017817 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007351 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.005335 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.008139 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004003 |
| 7 6 2 2 | 1 8 1 1 | 10 50 | (-) 9712 | 0.003960 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (+) 9726 | 0.004532 |
| 6 6 3 2 | 7 8 1 1 | 24 50 | (-) 9726 | -0.004324 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.004074 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010848 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017817 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.007351 |
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003986 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.012778 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005432 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6900 %
Double Excitation Contribution (+/-): 0.3810 % / 0.9290 %
||T1||/||T2|| : 8.6796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990326 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.029843 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.029843 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.040282 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.040282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022891
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4731774929 12.8758145596
2 0.6430261314 17.4976311195
3 0.7081865013 19.2707349800
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.889954084762081
@@ 5 2 -108.720105446255957
@@ 5 3 -108.654945076361756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8762 %
Double Excitation Contribution : 2.1238 %
||T1||/||T2|| : 6.7886
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 | 43 | | -0.687539 |
| 7 3 | 1 1 | 51 | | 0.687539 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.030872 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.030872 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.034308 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1643 %
Double Excitation Contribution : 2.8357 %
||T1||/||T2|| : 5.8536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.384836 |
| 6 2 | 1 1 | 43 | | 0.619893 |
| 7 3 | 1 1 | 51 | | 0.619893 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.010538 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.009123 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | 2308 | -0.011323 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | 2376 | 0.012483 |
| 5 1 1 1 | 7 4 2 3 | 21 30 | 2457 | -0.012131 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | 2471 | 0.007851 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | 2478 | 0.007851 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | 2315 | -0.011323 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.009893 |
| 5 2 1 2 | 2 3 1 1 | 2 42 | 3446 | -0.007878 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | -0.014444 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | 3450 | -0.022853 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | 3472 | 0.010790 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | 3474 | 0.007332 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | 3530 | 0.019806 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | 3532 | 0.008467 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | 3551 | 0.015856 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | 3552 | -0.007338 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | 3416 | 0.007451 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | 3497 | 0.010970 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.025499 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | -0.018592 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | 3433 | 0.007079 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.017699 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.029307 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | 0.025030 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | 0.011222 |
| 1 2 5 2 | 8 3 2 1 | 79 42 | 3523 | 0.025408 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | 3524 | -0.007435 |
| 1 2 5 2 | 10 3 2 1 | 81 42 | 3525 | 0.009616 |
| 1 2 5 2 | 5 4 2 1 | 76 43 | 3604 | 0.007532 |
| 1 2 5 2 | 4 5 2 1 | 75 44 | 3687 | -0.007031 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | 4064 | 0.007451 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | 4120 | 0.010790 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | 4122 | 0.007332 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | 4145 | 0.010970 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | 0.025030 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.025499 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | -0.018592 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | 4081 | 0.007079 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | 0.011222 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | -0.014444 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | 4171 | 0.019806 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | 4173 | 0.008467 |
| 7 3 3 3 | 8 6 1 1 | 58 52 | 4342 | -0.007031 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | 4091 | -0.022853 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.017699 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.029307 |
| 1 3 5 3 | 11 3 1 1 | 69 49 | 4101 | -0.007878 |
| 1 3 5 3 | 4 4 1 1 | 62 50 | 4178 | 0.025408 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | 4179 | -0.007435 |
| 1 3 5 3 | 6 4 1 1 | 64 50 | 4180 | 0.009616 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | 4199 | 0.015856 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | 4200 | -0.007338 |
| 1 3 5 3 | 1 5 1 1 | 59 51 | 4259 | 0.007532 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | 5798 | -0.016738 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | 5799 | 0.011475 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.012899 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | 5820 | 0.009987 |
| 7 5 3 5 | 3 2 1 2 | 53 69 | 5765 | -0.008784 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.029533 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | 5791 | -0.016738 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | 5792 | 0.011475 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | 7252 | 0.010102 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | 7263 | 0.010102 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.033105 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | 7699 | 0.010735 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | 7751 | 0.010665 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.027436 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | 7275 | 0.010544 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | 7236 | -0.008296 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | 7244 | 0.007674 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | 7674 | 0.008639 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | 7727 | 0.006985 |
| 5 1 2 2 | 5 3 1 1 | 29 24 | 8098 | -0.006876 |
| 5 1 2 2 | 3 5 1 1 | 27 26 | 8206 | -0.008433 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | 8217 | -0.008433 |
| 5 1 2 2 | 1 6 1 1 | 25 27 | 8259 | 0.012342 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | 8270 | 0.007114 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | 8842 | -0.007114 |
| 6 6 1 5 | 6 1 2 1 | 14 38 | 8853 | -0.012342 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | -0.014870 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | 9447 | 0.011202 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | 9370 | -0.008480 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | 10165 | 0.010102 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | 10170 | -0.010102 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033105 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | 10614 | 0.010735 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | 10666 | 0.010665 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.027436 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | 10190 | 0.010544 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | 10151 | -0.008296 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | 10159 | 0.007674 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | 10592 | 0.008639 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | 10645 | 0.006985 |
| 5 4 3 2 | 2 3 1 1 | 29 24 | 11013 | -0.012342 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | 11018 | 0.007114 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | 11278 | -0.008433 |
| 7 1 1 3 | 8 5 3 1 | 24 29 | 11283 | 0.008433 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | 11331 | -0.007114 |
| 7 1 1 3 | 6 6 3 1 | 22 30 | 11336 | 0.012342 |
| 8 1 2 3 | 2 3 1 1 | 26 27 | 11175 | -0.006876 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | -0.014870 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | 12362 | 0.011202 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | 12288 | -0.008480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.006736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8071 %
Double Excitation Contribution : 5.1929 %
||T1||/||T2|| : 4.2728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.946715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060370 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.052373 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.090911 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.090911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045576
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3765558197 10.2466050852
2 0.4177258735 11.3668992371
3 0.6715424973 18.2736009076
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.986575758031648
@@ 5 2 -108.945405704233409
@@ 5 3 -108.691589080381164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5298 %
Double Excitation Contribution (+/-): 0.1466 % / 0.3237 %
||T1||/||T2|| : 14.5485
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 | 43 | | 0.680395 |
| 7 3 | 1 1 | 51 | | 0.680395 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003823 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003823 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.002825 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.002825 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009592 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.004224 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003922 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003120 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003367 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005047 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.002795 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003631 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.002963 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003342 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004144 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.002838 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011716 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.003892 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003904 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005217 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003382 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004354 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003502 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.002795 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003631 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.002963 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003120 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005217 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003342 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004144 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.002838 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003382 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004354 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009592 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007935 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003668 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003367 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004417 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003339 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002888 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009742 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.004224 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003922 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003517 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011716 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003892 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003904 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003502 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005047 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003530 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004093 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003530 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004093 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002827 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008593 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.002929 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008593 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.002929 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005889 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004428 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003247 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.002806 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003186 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003814 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002906 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.002908 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003610 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005889 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.002878 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | 0.003148 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005078 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003494 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003375 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004958 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004396 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006846 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008385 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007590 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | 0.002848 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003494 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003937 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.008385 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003088 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002827 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008593 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.002929 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008593 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002929 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004428 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003247 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002806 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003186 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003814 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002906 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.002908 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003610 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005889 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005889 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.008385 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.002878 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003148 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005078 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007590 |
| 7 1 1 3 | 1 10 2 1 | 9 34 | (+) 11543 | -0.002848 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008385 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003494 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003494 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003375 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004958 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004396 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006846 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003937 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003088 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003631 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003631 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009742 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007935 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003668 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004417 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003339 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002888 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.002743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5048 %
Double Excitation Contribution (+/-): 0.1223 % / 0.3728 %
||T1||/||T2|| : 14.1759
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 | 43 | | -0.685752 |
| 7 3 | 1 1 | 51 | | 0.685752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004064 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004064 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011677 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004056 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003090 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003864 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.009505 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004204 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004918 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004748 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.002968 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.002888 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.002943 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003808 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.002975 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003601 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004785 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.002982 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012044 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.003961 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003966 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003280 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004800 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003765 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004403 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.002853 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003662 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003885 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.002972 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003495 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.002943 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003808 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.002975 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003090 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003864 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003280 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004800 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.002888 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003601 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004785 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.002982 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003765 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004403 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.002853 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.002972 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008736 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.009505 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003839 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004204 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004918 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003885 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003495 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.005503 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011677 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004332 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004056 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012044 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.003961 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003966 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003662 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004748 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.002968 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.002975 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003973 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.002975 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003973 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002888 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008607 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.002940 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004671 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004593 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003388 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.002906 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003252 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003889 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002948 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.002983 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003647 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005642 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.003013 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003104 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005203 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005161 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003587 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003430 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003365 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.005729 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.002943 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004466 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007338 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008043 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003701 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003864 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003142 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002888 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004671 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008607 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.002940 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004593 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003388 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.002906 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003252 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003889 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002948 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.002983 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003647 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005642 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003701 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.003013 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003104 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005203 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.003148 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005161 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003587 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008043 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003430 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003365 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.005729 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.002943 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004466 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007338 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003864 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003142 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004371 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004433 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003123 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003675 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003923 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004508 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004371 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004433 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003123 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008736 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.005503 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004332 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003839 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003675 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003923 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.002815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8204 %
Double Excitation Contribution (+/-): 0.3739 % / 0.8057 %
||T1||/||T2|| : 9.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.247146 |
| 5 1 | 1 3 | 29 | | 0.931064 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.037188 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.037188 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.024373 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.024373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021722
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041347366 10.9970655902
2 0.8087792477 22.0080028504
3 0.8475067646 23.0618321924
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.958996841091050
@@ 6 2 -108.554352329983786
@@ 6 3 -108.515624813077821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6988 %
Double Excitation Contribution : 4.3012 %
||T1||/||T2|| : 4.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.960168 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | -0.046785 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.105306 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5357 %
Double Excitation Contribution : 3.4643 %
||T1||/||T2|| : 5.2788
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 | 25 | | 0.976175 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.044717 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.041464 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.058900 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.053166 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.059559 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.057436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196505
Printed all double excitations greater than 0.037225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.965352 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.096595 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.097346 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.058245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3529882854 9.6052998552
2 0.7926378117 21.5687720331
3 0.8396977190 22.8493372521
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.010143292307291
@@ 6 2 -108.570493766004802
@@ 6 3 -108.523433858685721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9394 %
Double Excitation Contribution (+/-): 0.3060 % / 0.7547 %
||T1||/||T2|| : 9.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.972616 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.029077 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.040216 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.3118 % / 0.7499 %
||T1||/||T2|| : 9.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.262060 |
| 5 2 | 1 1 | 25 | | 0.939463 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.027895 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.025019 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.027104 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4301 %
Double Excitation Contribution (+/-): 0.4293 % / 1.1407 %
||T1||/||T2|| : 7.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.926884 |
| 5 2 | 1 1 | 25 | | -0.291773 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.034441 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.043025 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.031824 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.044388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4041347366 10.9970655902
2 0.8087792477 22.0080028504
3 0.8475067646 23.0618321924
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.958996841091036
@@ 7 2 -108.554352329983800
@@ 7 3 -108.515624813077807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6988 %
Double Excitation Contribution : 4.3012 %
||T1||/||T2|| : 4.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.960168 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | -0.046785 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083411 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.105306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5357 %
Double Excitation Contribution : 3.4643 %
||T1||/||T2|| : 5.2788
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 | 28 | | 0.976175 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.041464 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.044717 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.057436 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.053166 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.058900 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.059559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196505
Printed all double excitations greater than 0.037225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.965352 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.097346 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.096595 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.058245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3529882854 9.6052998552
2 0.7926378117 21.5687720331
3 0.8396977190 22.8493372521
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.010143292307291
@@ 7 2 -108.570493766004802
@@ 7 3 -108.523433858685721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9394 %
Double Excitation Contribution (+/-): 0.3060 % / 0.7547 %
||T1||/||T2|| : 9.6584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.972616 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028952 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.040216 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.029077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9383 %
Double Excitation Contribution (+/-): 0.3118 % / 0.7499 %
||T1||/||T2|| : 9.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.262060 |
| 5 3 | 1 1 | 28 | | 0.939463 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.027104 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024020 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.025019 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.027895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4301 %
Double Excitation Contribution (+/-): 0.4293 % / 1.1407 %
||T1||/||T2|| : 7.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.926884 |
| 5 3 | 1 1 | 28 | | -0.291773 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.031824 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.044388 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.034441 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.043025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025060
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4550616534 12.3828574896
2 0.4731773937 12.8758118596
3 1.0268857007 27.9429813416
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.908069924300875
@@ 8 2 -108.889954183984315
@@ 8 3 -108.336245876985274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2072 %
Double Excitation Contribution : 1.7928 %
||T1||/||T2|| : 7.4013
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 | 18 | | -0.685811 |
| 7 2 | 1 1 | 10 | | 0.685825 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008265 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.008455 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009055 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | -0.005525 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008265 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008979 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006382 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.011886 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015298 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007383 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007253 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020210 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006519 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007383 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.005663 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009164 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.009784 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007717 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008979 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006383 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007258 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020210 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006519 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007384 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.005664 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.011882 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015298 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007384 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009164 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.008454 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009054 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | 0.005525 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.009784 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007717 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.005977 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008082 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.005977 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008082 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005899 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018116 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.005363 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006002 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018116 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.005363 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006001 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009588 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007108 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006717 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007943 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006059 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006073 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007562 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012444 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.012444 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.005396 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.010274 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010274 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007023 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.017351 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005396 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007022 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008004 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.017351 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005899 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018116 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.005363 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006002 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018116 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.005364 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006001 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012445 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009588 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007108 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006718 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007943 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006059 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006073 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007562 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.012444 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005396 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010275 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.005396 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.010275 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.017351 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007022 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.017351 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007023 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008004 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.008979 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010427 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006971 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007383 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009289 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.005912 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.010178 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.006383 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006060 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.012387 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.005435 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009991 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006116 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005933 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.015056 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.006638 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.007870 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009164 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.013717 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011882 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007383 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009958 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.010179 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.006383 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006060 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010430 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006970 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007383 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.008979 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.015058 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011882 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007383 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.005911 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009990 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006115 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.013715 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.012385 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005932 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.006640 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.007869 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009164 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.005434 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009958 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.005356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8762 %
Double Excitation Contribution : 2.1238 %
||T1||/||T2|| : 6.7886
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 | 18 | | 0.687538 |
| 7 2 | 1 1 | 10 | | 0.687541 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034308 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9170 %
Double Excitation Contribution : 4.0830 %
||T1||/||T2|| : 4.8468
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 | 19 | | 0.680097 |
| 7 2 | 2 1 | 11 | | 0.680422 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.048583 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.048600 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.046500 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.041016 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.046483 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.040997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195874
Printed all double excitations greater than 0.040413
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177262871 11.3669104940
2 0.4541173633 12.3571620488
3 1.0136097511 27.5817243769
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.945405290549488
@@ 8 2 -108.909014214405573
@@ 8 3 -108.349521826562111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5048 %
Double Excitation Contribution (+/-): 0.1223 % / 0.3728 %
||T1||/||T2|| : 14.1758
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 | 18 | | 0.685762 |
| 7 2 | 1 1 | 10 | | 0.685742 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004065 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.004661 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004232 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004065 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003809 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005100 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007080 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.002818 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.006087 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008559 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.002966 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003279 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003636 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003809 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008733 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.006085 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.005503 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008559 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004332 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.002967 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005101 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007080 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.002818 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.004661 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003840 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004232 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003279 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003636 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.002975 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003973 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.002975 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003973 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.002888 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008609 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.002939 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004672 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004593 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.003389 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.002907 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003252 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003890 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002948 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.002982 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003647 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005642 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003363 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.005728 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.002944 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.003014 |
| 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | 0.003104 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005204 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003702 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005163 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004466 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.007339 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003924 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003588 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003429 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003865 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008044 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003143 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.002888 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004672 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008609 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.002939 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005642 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004593 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.003389 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.002907 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003252 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003890 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002948 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.002982 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003648 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.003013 |
| 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | 0.003104 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005204 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003149 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005163 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003588 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003702 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003924 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008044 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003430 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003363 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.005728 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.002943 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004466 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.007340 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003865 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003143 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004372 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004435 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.002976 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004830 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003391 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003675 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003766 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004404 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.002854 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003600 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004782 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003123 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.002983 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004505 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004749 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.002969 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.002888 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.008064 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003088 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003864 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004509 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.006568 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.002944 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004326 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003280 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004801 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003599 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004781 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003123 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.002983 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008733 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004828 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.005503 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003391 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004332 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003676 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.002944 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004372 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004435 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.002976 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.008063 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004326 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.002854 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004748 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.002969 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.006566 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | 0.003840 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004504 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.002888 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003087 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003864 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004509 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003279 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004800 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003765 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.002815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3410 %
Double Excitation Contribution (+/-): 0.1519 % / 0.5071 %
||T1||/||T2|| : 12.2777
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 | 18 | | 0.689697 |
| 7 2 | 1 1 | 10 | | -0.689674 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016818 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.016236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8416 %
Double Excitation Contribution (+/-): 0.2544 % / 0.9040 %
||T1||/||T2|| : 9.2374
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 | 19 | | 0.683641 |
| 7 2 | 2 1 | 11 | | 0.683600 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | -0.004928 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008296 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | -0.004928 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.015902 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019986 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004773 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007516 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.019983 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.015904 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004772 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017785 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008296 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005803 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007516 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007412 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | 0.006496 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009351 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.009585 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005284 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005588 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005284 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009967 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.007133 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.004506 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008043 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.007949 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004869 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007864 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.005195 |
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | 0.005028 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | -0.006495 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007411 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009351 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.009585 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005589 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009966 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.007132 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004869 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | -0.006958 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005711 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.004507 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008043 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.007950 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007867 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.005196 |
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | 0.005027 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.019586 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.004753 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.008464 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.010635 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004324 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.005688 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.012737 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009971 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.015074 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004482 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006092 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014899 |
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004830 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009423 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | -0.005045 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017082 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014609 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.006413 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004523 |
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | -0.004563 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012658 |
| 4 1 5 1 | 2 11 2 2 | 30 24 | (-) 9009 | -0.004437 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005453 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006086 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005772 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.005688 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.012738 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009972 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.015075 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004482 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006092 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.019588 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | -0.004754 |
| 4 2 5 2 | 2 6 1 1 | 27 45 | (-) 9657 | -0.004436 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | -0.017082 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004325 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009425 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | -0.005045 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017787 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012659 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005803 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014900 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014610 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.006414 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004523 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005453 |
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | -0.004563 |
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004831 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006087 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005773 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.008465 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.010636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.004305
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3631315776910498
Iter. 1: Coupled cluster CCSD energy : -109.3544673805044027
Iter. 2: Coupled cluster CCSD energy : -109.3618092500784513
Iter. 3: Coupled cluster CCSD energy : -109.3628808406391073
Iter. 4: Coupled cluster CCSD energy : -109.3631558041664817
Iter. 5: Coupled cluster CCSD energy : -109.3631979561471326
Iter. 6: Coupled cluster CCSD energy : -109.3632057033783127
Iter. 7: Coupled cluster CCSD energy : -109.3632071041421767
Iter. 8: Coupled cluster CCSD energy : -109.3632071579484233
Iter. 9: Coupled cluster CCSD energy : -109.3632071416195544
Iter. 10: Coupled cluster CCSD energy : -109.3632071447669176
CCSD energy converged to within 0.10D-07 is -109.363207144767
Final 2-norm of the CC vector function: 3.82262623D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3631315777
Total CCSD energy: -109.3632071448
+--------------------------------------------+
! 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: 13845
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 0.6910278871 18.8038253354
2 0.7804529976 21.2372063754
3 0.8299345243 22.5836672103
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.672179257675523
@@ 1 2 -108.582754147169368
@@ 1 3 -108.533272620449338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0403 %
Double Excitation Contribution : 5.9597 %
||T1||/||T2|| : 3.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.958338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.051659 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.050684 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.050684 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.091885 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.091885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1542 %
Double Excitation Contribution : 5.8458 %
||T1||/||T2|| : 4.0133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.647871 |
| 2 2 | 1 1 | 40 | | -0.335577 |
| 3 3 | 1 1 | 47 | | -0.335577 |
| 5 5 | 1 2 | 68 | | 0.537310 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.056765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194066
Printed all double excitations greater than 0.048356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7803 %
Double Excitation Contribution : 9.2197 %
||T1||/||T2|| : 3.1379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.620928 |
| 5 5 | 1 2 | 68 | | 0.717752 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.108865 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.108865 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.078454 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.078454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190557
Printed all double excitations greater than 0.060728
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.6383556938 17.3705420462
2 0.7390943749 20.1117810038
3 0.7906935396 21.5158656973
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.724851450981987
@@ 1 2 -108.624112769831072
@@ 1 3 -108.572513605206851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6056 %
Double Excitation Contribution (+/-): 0.3331 % / 1.0613 %
||T1||/||T2|| : 8.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.951460 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.041793 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.041793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6850 %
Double Excitation Contribution (+/-): 0.2117 % / 1.1033 %
||T1||/||T2|| : 8.6629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.737047 |
| 5 5 | 1 2 | 68 | | -0.619324 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.024245 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.024245 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.022996 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.022996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9011 %
Double Excitation Contribution (+/-): 0.3177 % / 0.7812 %
||T1||/||T2|| : 9.4868
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 | 40 | | 0.679289 |
| 3 3 | 1 1 | 47 | | 0.679289 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.025893 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.021151 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.021151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020966
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.5344509779 14.5431509019
2 0.7438795207 20.2419914428
3 0.7550760818 20.5466653693
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.828756166836214
@@ 2 2 -108.619327624099782
@@ 2 3 -108.608131062980107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6604 %
Double Excitation Contribution : 10.3396 %
||T1||/||T2|| : 2.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.929864 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.205500 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.120089 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.084059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189378
Printed all double excitations greater than 0.064311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0092 %
Double Excitation Contribution : 3.9908 %
||T1||/||T2|| : 4.9049
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 | 22 | | 0.967494 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071306 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048663 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9780 %
Double Excitation Contribution : 6.0220 %
||T1||/||T2|| : 3.9504
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 | 22 | | -0.219623 |
| 2 1 | 1 3 | 15 | | 0.939659 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.066921 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.050416 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082442 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.084102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049080
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4421388289 12.0312095486
2 0.7141403398 19.4327471669
3 0.7481754495 20.3588896117
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.921068315820662
@@ 2 2 -108.649066804936993
@@ 2 3 -108.615031695306001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3656 %
Double Excitation Contribution (+/-): 0.2322 % / 1.4022 %
||T1||/||T2|| : 7.7578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.967019 |
| 6 5 | 2 2 | 47 | | 0.203330 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.034886 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030220 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.062065 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.026879 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.029711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8913 %
Double Excitation Contribution (+/-): 0.2763 % / 0.8324 %
||T1||/||T2|| : 9.4443
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 | 22 | | 0.851871 |
| 2 1 | 1 3 | 15 | | 0.493189 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.021663 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.022684 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.025374 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.2707 % / 1.7123 %
||T1||/||T2|| : 7.0305
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 | 22 | | -0.482076 |
| 2 1 | 1 3 | 15 | | 0.856569 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.032061 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | 0.033524 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.035986 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035119 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.5344509779 14.5431509019
2 0.7438795207 20.2419914428
3 0.7550760818 20.5466653693
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.828756166836214
@@ 3 2 -108.619327624099782
@@ 3 3 -108.608131062980092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6604 %
Double Excitation Contribution : 10.3396 %
||T1||/||T2|| : 2.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.929864 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.120089 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.205500 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.084059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189378
Printed all double excitations greater than 0.064311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0092 %
Double Excitation Contribution : 3.9908 %
||T1||/||T2|| : 4.9049
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 | 25 | | 0.967494 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048663 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071306 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195969
Printed all double excitations greater than 0.039954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9780 %
Double Excitation Contribution : 6.0220 %
||T1||/||T2|| : 3.9504
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 | 25 | | -0.219623 |
| 3 1 | 1 3 | 15 | | 0.939659 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.066921 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | -0.050416 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.084102 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049080
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4421388289 12.0312095486
2 0.7141403398 19.4327471669
3 0.7481754495 20.3588896117
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.921068315820662
@@ 3 2 -108.649066804936979
@@ 3 3 -108.615031695305987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3656 %
Double Excitation Contribution (+/-): 0.2322 % / 1.4022 %
||T1||/||T2|| : 7.7578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.967019 |
| 7 5 | 2 2 | 47 | | 0.203330 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.062065 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.034886 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.026879 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030220 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.029711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8913 %
Double Excitation Contribution (+/-): 0.2763 % / 0.8324 %
||T1||/||T2|| : 9.4443
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 | 25 | | 0.851871 |
| 3 1 | 1 3 | 15 | | 0.493189 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.021663 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.022684 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.025374 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.2707 % / 1.7123 %
||T1||/||T2|| : 7.0305
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 | 25 | | -0.482076 |
| 3 1 | 1 3 | 15 | | 0.856569 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.032061 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | 0.033524 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.035986 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038378 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 0.8180319185 22.2597808309
2 0.8233101580 22.4034090326
3 0.9042448591 24.6057542812
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.545175226246144
@@ 4 2 -108.539896986793892
@@ 4 3 -108.458962285654607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5100 %
Double Excitation Contribution : 5.4900 %
||T1||/||T2|| : 4.1491
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 | 17 | | 0.686325 |
| 3 2 | 1 1 | 10 | | 0.686325 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.048983 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.050983 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.048983 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.050983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2890 %
Double Excitation Contribution : 4.7110 %
||T1||/||T2|| : 4.4975
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 | 17 | | -0.689230 |
| 3 2 | 1 1 | 10 | | 0.689230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | 0.009151 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.012045 |
| 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | -0.009151 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.012045 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016734 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.010825 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.010099 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016734 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.010099 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.024804 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.012743 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.031564 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.011594 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016734 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.010099 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.010825 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016734 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.010099 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.017658 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017658 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017658 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.017658 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.036200 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.024804 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.031564 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.012743 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.011594 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.036200 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.022977 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.023506 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.011256 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.035847 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.009815 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.025827 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.010549 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.011440 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010567 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009761 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010567 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.035847 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010063 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.009051 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010567 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009761 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010567 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.022977 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.023506 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.011256 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.035847 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.035847 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.025827 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.010549 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.011440 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010063 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.009051 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.009815 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010063 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010063 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.016180 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013507 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.014562 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.008812 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.033149 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.012776 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.016180 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013507 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.009350 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.009805 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009119 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.009350 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.014562 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.008812 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.033149 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.012776 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.009805 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009119 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.009350 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.009350 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013375 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013375 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.032481 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.018987 |
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | 0.009654 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.014641 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.036859 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016977 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | 0.010437 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.032481 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.023102 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.012132 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.009143 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.040973 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016977 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.032481 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.018987 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.012132 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009143 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.032481 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.023102 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.014641 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.040973 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016977 |
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | -0.009654 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.036859 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016977 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | -0.010437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.008682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5595 %
Double Excitation Contribution : 98.4405 %
||T1||/||T2|| : 0.1259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.116082 |
| 8 5 | 1 2 | 27 | | 0.039865 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.446044 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.840003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.024976
Printed all double excitations greater than 0.198434
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 0.8066843542 21.9509978973
2 0.8232362526 22.4013979662
3 0.9318793350 25.3577266208
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.556522790604561
@@ 4 2 -108.539970892125581
@@ 4 3 -108.431327809811080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7071 %
Double Excitation Contribution (+/-): 0.1836 % / 1.1092 %
||T1||/||T2|| : 8.7377
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 | 17 | | 0.701197 |
| 3 2 | 1 1 | 10 | | 0.701197 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.025012 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.023903 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.025012 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.023903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198703
Printed all double excitations greater than 0.022741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4436 %
Double Excitation Contribution (+/-): 0.2033 % / 1.3530 %
||T1||/||T2|| : 7.9532
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 | 17 | | -0.700551 |
| 3 2 | 1 1 | 10 | | 0.700551 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.031421 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.027642 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.031421 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6761 %
Double Excitation Contribution (+/-): 0.1129 % / 98.2110 %
||T1||/||T2|| : 0.1306
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 | 17 | | 0.087701 |
| 3 2 | 1 1 | 10 | | 0.087701 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.478484 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.443883 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.478484 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.443883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.025893
Printed all double excitations greater than 0.198317
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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 0.4615726485 12.5600306788
2 0.6406058438 17.4317717423
3 0.7152405788 19.4626861926
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.901634496279485
@@ 5 2 -108.722601300984422
@@ 5 3 -108.647966565953553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5883 %
Double Excitation Contribution : 3.4117 %
||T1||/||T2|| : 5.3208
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 | 43 | | -0.682327 |
| 7 3 | 1 1 | 51 | | 0.682327 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.038531 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.038531 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060429 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0536 %
Double Excitation Contribution : 3.9464 %
||T1||/||T2|| : 4.9335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.400460 |
| 6 2 | 1 1 | 43 | | 0.607178 |
| 7 3 | 1 1 | 51 | | 0.607178 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052767 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2298 %
Double Excitation Contribution : 5.7702 %
||T1||/||T2|| : 4.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.935056 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.054301 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.069763 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.060138 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.083711 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.083711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194144
Printed all double excitations greater than 0.048042
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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 0.3631074645 9.8806567263
2 0.4077657051 11.0958692690
3 0.6718035441 18.2807043510
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.000099680255758
@@ 5 2 -108.955441439672583
@@ 5 3 -108.691403600709620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4292 %
Double Excitation Contribution (+/-): 0.1452 % / 0.4256 %
||T1||/||T2|| : 13.1984
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 | 43 | | 0.679433 |
| 7 3 | 1 1 | 51 | | 0.679433 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003133 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003986 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.003986 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003133 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003084 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003084 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007950 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004077 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005783 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003322 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003155 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003746 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003804 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003325 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010892 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003549 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006336 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003479 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004636 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003154 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003746 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004077 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003549 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006336 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003155 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.003804 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003325 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003479 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004636 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003154 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007950 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007525 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003804 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004261 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003376 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010228 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003511 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010892 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005783 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003322 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003761 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004423 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003761 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004423 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003210 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010171 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003247 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010171 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003247 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003446 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003446 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008182 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005139 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004214 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004415 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003921 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003364 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003278 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004052 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004816 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008182 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005074 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004022 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008552 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003159 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004483 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004084 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009091 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003403 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010610 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003367 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007561 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004022 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005200 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010610 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003367 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003210 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010171 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003247 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010171 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003247 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003446 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003446 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005139 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004214 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004415 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003921 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003364 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003278 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004052 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008182 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004816 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008182 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010610 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003367 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005074 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007561 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010610 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004022 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004022 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008552 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003159 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004483 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004084 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009091 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003403 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003367 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005200 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003746 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003746 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010228 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007525 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003804 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004261 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003376 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.003022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3921 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5047 %
||T1||/||T2|| : 12.7866
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 | 43 | | -0.684801 |
| 7 3 | 1 1 | 51 | | 0.684801 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004100 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004100 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013351 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004507 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004846 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010337 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004801 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005109 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005389 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003661 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003433 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003698 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.004941 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003648 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010901 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003559 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006058 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003774 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004381 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003265 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004345 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003356 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003698 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004846 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003559 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006058 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003433 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004941 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003648 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003774 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004381 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003265 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005710 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010337 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004801 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005109 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004345 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003356 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004004 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013351 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004507 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010901 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005389 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003661 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003164 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004083 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003164 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004083 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003340 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010416 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003174 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003301 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004924 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003499 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005088 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004398 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004601 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004054 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003416 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003408 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004017 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004910 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008135 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005010 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006161 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003608 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003988 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003147 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009113 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003298 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004636 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004168 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009345 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003427 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010426 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003292 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003158 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003911 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005117 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003340 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010416 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003174 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003301 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003499 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005088 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004398 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004601 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004054 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003416 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003408 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004017 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004910 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008135 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003158 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003911 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003147 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005010 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006161 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003608 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010426 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003988 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009113 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003298 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004636 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004168 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009345 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003427 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003292 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005117 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004473 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005970 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003354 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005013 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004435 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004952 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004000 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006698 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003343 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004473 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005970 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003354 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005013 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005710 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004435 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004004 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003343 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004952 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004000 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.003119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6958 %
Double Excitation Contribution (+/-): 0.2444 % / 1.0598 %
||T1||/||T2|| : 8.6991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.310775 |
| 1 5 | 2 2 | 73 | | 0.216813 |
| 5 1 | 1 3 | 29 | | 0.904095 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.034142 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.034142 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.024588 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.024588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022841
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.4025329295 10.9534782011
2 0.8000073649 21.7693077769
3 0.8466746236 23.0391884845
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.960674215293693
@@ 6 2 -108.563199779874495
@@ 6 3 -108.516532521134891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3730 %
Double Excitation Contribution : 5.6270 %
||T1||/||T2|| : 4.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.952908 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135191 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085432 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.048281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1065 %
Double Excitation Contribution : 4.8935 %
||T1||/||T2|| : 4.4085
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 | 25 | | 0.967624 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.045616 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.045233 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.053052 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.046829 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.069679 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048206 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4969 %
Double Excitation Contribution : 7.5031 %
||T1||/||T2|| : 3.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.945170 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.096568 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.103486 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.061626 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.062919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054783
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.3505038048 9.5376937002
2 0.7854131908 21.3721800972
3 0.8328718835 22.6635968185
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.012703339940487
@@ 6 2 -108.577793954012193
@@ 6 3 -108.530335261307414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2329 % / 0.9781 %
||T1||/||T2|| : 9.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.970558 |
| 6 1 | 2 3 | 18 | | 0.203379 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.028413 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048035 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6669 %
Double Excitation Contribution (+/-): 0.2552 % / 1.0778 %
||T1||/||T2|| : 8.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.206119 |
| 5 2 | 1 1 | 25 | | 0.952704 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025625 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.023318 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.025088 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.029897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6885 %
Double Excitation Contribution (+/-): 0.2101 % / 2.1014 %
||T1||/||T2|| : 6.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.919952 |
| 5 2 | 1 1 | 25 | | -0.228365 |
| 6 1 | 2 3 | 18 | | -0.266462 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.035876 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.044338 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.031281 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.047964 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.047503 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.035594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.4025329295 10.9534782011
2 0.8000073649 21.7693077769
3 0.8466746236 23.0391884845
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.960674215293679
@@ 7 2 -108.563199779874495
@@ 7 3 -108.516532521134877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3730 %
Double Excitation Contribution : 5.6270 %
||T1||/||T2|| : 4.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.952908 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085432 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135191 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.048281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1065 %
Double Excitation Contribution : 4.8935 %
||T1||/||T2|| : 4.4085
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 | 28 | | 0.967624 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.045616 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.045233 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048206 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058996 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.046829 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.053052 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.069679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195045
Printed all double excitations greater than 0.044243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4969 %
Double Excitation Contribution : 7.5031 %
||T1||/||T2|| : 3.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.945170 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.103486 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.096568 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.061626 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.062919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192351
Printed all double excitations greater than 0.054783
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.3505038048 9.5376937002
2 0.7854131908 21.3721800972
3 0.8328718835 22.6635968185
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.012703339940487
@@ 7 2 -108.577793954012193
@@ 7 3 -108.530335261307400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2329 % / 0.9781 %
||T1||/||T2|| : 9.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.970558 |
| 7 1 | 2 3 | 18 | | 0.203379 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.026495 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048035 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.028413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6669 %
Double Excitation Contribution (+/-): 0.2552 % / 1.0778 %
||T1||/||T2|| : 8.6032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.206119 |
| 5 3 | 1 1 | 28 | | 0.952704 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.025088 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.029897 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025625 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.023318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6885 %
Double Excitation Contribution (+/-): 0.2101 % / 2.1014 %
||T1||/||T2|| : 6.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.919952 |
| 5 3 | 1 1 | 28 | | -0.228365 |
| 7 1 | 2 3 | 18 | | -0.266462 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.035876 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.047964 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.044338 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.031281 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.035594 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.047503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030407
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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 0.4468744626 12.1600726946
2 0.4615727496 12.5600334301
3 1.0093488296 27.4657788035
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.916332682197904
@@ 8 2 -108.901634395170845
@@ 8 3 -108.353858315189669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6117 %
Double Excitation Contribution : 2.3883 %
||T1||/||T2|| : 6.3930
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 | 18 | | -0.683236 |
| 7 2 | 1 1 | 10 | | 0.683236 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008011 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009580 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009212 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008011 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011743 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010205 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.015104 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014154 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009678 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007694 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021284 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006552 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009678 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013511 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012553 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007392 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011743 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010205 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007694 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021284 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006552 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009678 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.015104 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014154 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009678 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013511 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009580 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009212 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012553 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007392 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007919 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007919 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006670 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020519 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006291 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006401 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.020519 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.006291 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006401 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006490 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006490 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009723 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.008933 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009228 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008016 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007057 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006947 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007751 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.016412 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.016412 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006254 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006254 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012293 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012293 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008103 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021518 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006722 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008103 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010962 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021518 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006722 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006670 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.020519 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.006291 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006401 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020519 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006291 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006401 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006490 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006490 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.016412 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009723 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.008933 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009228 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008016 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007057 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006947 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007751 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.016412 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012293 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006254 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006254 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012293 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021518 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008103 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021518 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006722 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008103 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006722 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010962 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011743 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011297 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009678 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.008768 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006591 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006328 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.010893 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010205 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007432 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013193 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006440 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010855 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007039 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006801 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.011050 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.006756 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.009653 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013511 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016166 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018427 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009678 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012046 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.010893 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010205 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007432 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011297 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009678 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011743 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.011050 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018427 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009678 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006591 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010855 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007039 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016166 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013193 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006801 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.006756 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.009653 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013511 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006440 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012046 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.008768 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.006182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5884 %
Double Excitation Contribution : 3.4116 %
||T1||/||T2|| : 5.3208
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 | 18 | | 0.682325 |
| 7 2 | 1 1 | 10 | | 0.682325 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060425 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196559
Printed all double excitations greater than 0.036941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4210 %
Double Excitation Contribution : 8.5790 %
||T1||/||T2|| : 3.2644
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 | 19 | | 0.662946 |
| 7 2 | 2 1 | 11 | | 0.663226 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.073132 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.073155 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.077557 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.067219 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.077534 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.067195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.191229
Printed all double excitations greater than 0.058580
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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 0.4077660957 11.0958798992
2 0.4411994871 12.0056487562
3 0.9361584935 25.4741684475
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.955441049019257
@@ 8 2 -108.922007657685540
@@ 8 3 -108.427048651286285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3921 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5047 %
||T1||/||T2|| : 12.7869
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 | 18 | | 0.684798 |
| 7 2 | 1 1 | 10 | | 0.684798 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004100 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.005898 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004230 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004100 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003697 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004559 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006588 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007532 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008421 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003124 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003540 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003697 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005713 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007532 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004004 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008421 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004559 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006588 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.005898 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004230 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.003124 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003540 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003165 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004084 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003165 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004084 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003340 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010417 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003174 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003301 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.004923 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003500 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005088 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004398 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004601 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004054 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003416 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003408 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004016 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008133 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004906 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003148 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009111 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003297 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004635 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005010 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003158 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003911 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006162 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004167 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.009345 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003427 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004000 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003607 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003988 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005116 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010426 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003293 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003340 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004923 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010417 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003174 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003301 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003500 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008133 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005088 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004398 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004602 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004054 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003416 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003408 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004016 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004906 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005010 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006162 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003158 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003148 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003607 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003911 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004000 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010426 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003293 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003988 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009111 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003297 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004635 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004167 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.009345 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003427 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005116 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004473 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005971 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005183 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004952 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.003773 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004382 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003264 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003148 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.004937 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003354 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005014 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003648 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.003871 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005390 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003661 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003433 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.007798 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.004845 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006698 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.007779 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006510 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003558 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006059 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.004937 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003354 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005014 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003648 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005713 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004004 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005183 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004952 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004473 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005971 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.007798 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006510 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003264 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005390 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003661 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.007778 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.003871 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003433 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.004845 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006698 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003558 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006059 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.003773 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004382 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.003119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0155 %
Double Excitation Contribution (+/-): 0.1272 % / 0.8573 %
||T1||/||T2|| : 10.0285
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 | 18 | | 0.687778 |
| 7 2 | 1 1 | 10 | | -0.687779 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030595 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0217 %
Double Excitation Contribution (+/-): 0.6718 % / 94.3066 %
||T1||/||T2|| : 0.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.163163 |
| 8 1 | 1 3 | 7 | | 0.140924 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.660397 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.660376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.044818
Printed all double excitations greater than 0.194914
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3632071447669176
Iter. 1: Coupled cluster CC3 energy : -109.3801976786821655
Iter. 2: Coupled cluster CC3 energy : -109.3792740034949276
Iter. 3: Coupled cluster CC3 energy : -109.3797573782670725
Iter. 4: Coupled cluster CC3 energy : -109.3797838252606027
Iter. 5: Coupled cluster CC3 energy : -109.3797861448568796
Iter. 6: Coupled cluster CC3 energy : -109.3797882834328874
Iter. 7: Coupled cluster CC3 energy : -109.3797890943464353
Iter. 8: Coupled cluster CC3 energy : -109.3797891587830833
Iter. 9: Coupled cluster CC3 energy : -109.3797891814161574
Iter. 10: Coupled cluster CC3 energy : -109.3797891876676687
CC3 energy converged to within 0.10D-07 is -109.379789187668
Final 2-norm of the CC vector function: 1.49655045D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3632071448
Total CC3 energy: -109.3797891877
+--------------------------------------------+
! 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: 13845
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= 0.829935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6866808951 18.6855376664
2 0.7745096475 21.0754795913
3 0.8126084240 22.1122000388
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.693108292562130
@@ 1 2 -108.605279540209665
@@ 1 3 -108.567180763628542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9477 %
Double Excitation Contribution : 8.0523 %
||T1||/||T2|| : 3.3792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062555 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060749 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060749 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108844 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5334 %
Double Excitation Contribution : 9.4666 %
||T1||/||T2|| : 3.0925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.622105 |
| 2 2 | 1 1 | 40 | | -0.339822 |
| 3 3 | 1 1 | 47 | | -0.339822 |
| 5 5 | 1 2 | 68 | | 0.531144 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.108336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.061536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.7309 %
Double Excitation Contribution : 46.2691 %
||T1||/||T2|| : 1.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.477126 |
| 5 5 | 1 2 | 68 | | 0.547598 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.178779 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.178779 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.361997 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.150233 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.361997 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.150233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.146603
Printed all double excitations greater than 0.136043
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= 0.812608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686699 18.686025
2 0.774558 21.076791
3 0.812895 22.119986
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= 0.812895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686699 18.686030
2 0.774557 21.076776
3 0.812892 22.119912
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.566897343661736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9632 %
Double Excitation Contribution : 8.0368 %
||T1||/||T2|| : 3.3827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062464 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060692 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060692 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108726 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191795
Printed all double excitations greater than 0.056698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5740 %
Double Excitation Contribution : 9.4260 %
||T1||/||T2|| : 3.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.622405 |
| 2 2 | 1 1 | 40 | | -0.339769 |
| 3 3 | 1 1 | 47 | | -0.339769 |
| 5 5 | 1 2 | 68 | | 0.531222 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.107637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190341
Printed all double excitations greater than 0.061403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5713 %
Double Excitation Contribution : 45.4287 %
||T1||/||T2|| : 1.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.481505 |
| 5 5 | 1 2 | 68 | | 0.551531 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | 0.177092 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | 0.177092 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.357238 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.148768 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.357238 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.148768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.147745
Printed all double excitations greater than 0.134802
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= 0.774557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686734 18.686970
2 0.774661 21.079607
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= 0.774661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686734 18.686972
2 0.774661 21.079602
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.605128055275003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9972 %
Double Excitation Contribution : 8.0028 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.062272 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060529 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060529 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108445 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6622 %
Double Excitation Contribution : 9.3378 %
||T1||/||T2|| : 3.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.623023 |
| 2 2 | 1 1 | 40 | | -0.339690 |
| 3 3 | 1 1 | 47 | | -0.339690 |
| 5 5 | 1 2 | 68 | | 0.531380 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.106069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190433
Printed all double excitations greater than 0.061116
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686823 18.689394
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.692966581439649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0730 %
Double Excitation Contribution : 7.9270 %
||T1||/||T2|| : 3.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.061858 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | 4378 | 0.060221 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | 5812 | 0.060221 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107868 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191909
Printed all double excitations greater than 0.056310
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.790694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6347679186 17.2729137184
2 0.7360298631 20.0283913961
3 0.7845882408 21.3497320661
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.745021269024619
@@ 1 2 -108.643759324520033
@@ 1 3 -108.595200946900363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2175 %
Double Excitation Contribution (+/-): 0.4227 % / 1.3598 %
||T1||/||T2|| : 7.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948304 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048486 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3199 %
Double Excitation Contribution (+/-): 0.2585 % / 1.4216 %
||T1||/||T2|| : 7.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.733192 |
| 5 5 | 1 2 | 68 | | -0.619349 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026655 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026655 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026683 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026683 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.029046 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.029046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5766 %
Double Excitation Contribution (+/-): 0.4366 % / 0.9868 %
||T1||/||T2|| : 8.3218
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 | 40 | | 0.681078 |
| 3 3 | 1 1 | 47 | | 0.681078 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030305 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.026072 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.026072 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
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= 0.784588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634759 17.272669
2 0.736026 20.028283
3 0.784598 21.349985
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.595191641365261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2174 %
Double Excitation Contribution (+/-): 0.4227 % / 1.3598 %
||T1||/||T2|| : 7.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948322 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048488 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198209
Printed all double excitations greater than 0.026703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3200 %
Double Excitation Contribution (+/-): 0.2585 % / 1.4215 %
||T1||/||T2|| : 7.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.733199 |
| 5 5 | 1 2 | 68 | | -0.619364 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026655 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026655 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026683 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026683 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.029047 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.029047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5766 %
Double Excitation Contribution (+/-): 0.4366 % / 0.9868 %
||T1||/||T2|| : 8.3218
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 | 40 | | 0.681081 |
| 3 3 | 1 1 | 47 | | 0.681081 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | -0.030305 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | -0.026072 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | -0.026072 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
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= 0.736026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634816 17.274218
2 0.736089 20.029993
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.643700479244018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2247 %
Double Excitation Contribution (+/-): 0.4209 % / 1.3545 %
||T1||/||T2|| : 7.4383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948420 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048360 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution (+/-): 0.2574 % / 1.4155 %
||T1||/||T2|| : 7.6665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.733200 |
| 5 5 | 1 2 | 68 | | -0.619451 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.026567 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.026567 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.026644 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.026644 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.028952 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.028952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634915 17.276914
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.744874248849712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2387 %
Double Excitation Contribution (+/-): 0.4176 % / 1.3437 %
||T1||/||T2|| : 7.4684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.948563 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.048103 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.048103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026543
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.755076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5284159709 14.3789300079
2 0.7358455272 20.0233753597
3 0.7503094779 20.4169594799
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851373216728874
@@ 2 2 -108.643943660470910
@@ 2 3 -108.629479709754506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7537 %
Double Excitation Contribution : 15.2463 %
||T1||/||T2|| : 2.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.903320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260843 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152530 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184124
Printed all double excitations greater than 0.078093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0118 %
Double Excitation Contribution : 4.9882 %
||T1||/||T2|| : 4.3643
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 | 22 | | 0.969518 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081711 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057756 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047542 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4010 %
Double Excitation Contribution : 8.5990 %
||T1||/||T2|| : 3.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.948086 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080645 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.079412 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.064622 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096558 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.100505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191208
Printed all double excitations greater than 0.058648
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= 0.750309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528430 14.379323
2 0.735860 20.023767
3 0.750317 20.417165
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.629472168336491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7602 %
Double Excitation Contribution : 15.2398 %
||T1||/||T2|| : 2.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.903356 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260784 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152487 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184131
Printed all double excitations greater than 0.078076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0118 %
Double Excitation Contribution : 4.9882 %
||T1||/||T2|| : 4.3643
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 | 22 | | 0.969504 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081709 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057755 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047527 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4043 %
Double Excitation Contribution : 8.5957 %
||T1||/||T2|| : 3.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.948084 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080621 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.079380 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.064602 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.096535 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.100481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058637
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= 0.735860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528466 14.380288
2 0.735918 20.025342
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.643871403834964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7887 %
Double Excitation Contribution : 15.2113 %
||T1||/||T2|| : 2.3609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.903517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.260484 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.152285 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.113559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184162
Printed all double excitations greater than 0.078003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0175 %
Double Excitation Contribution : 4.9825 %
||T1||/||T2|| : 4.3670
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 | 22 | | 0.969532 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081646 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.057702 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047482 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044643
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528987 14.394464
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528986 14.394435
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.850803414973043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1644 %
Double Excitation Contribution : 14.8356 %
||T1||/||T2|| : 2.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.905609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.256528 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.149903 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.111518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.184569
Printed all double excitations greater than 0.077034
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.748175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4407691008 11.9939373489
2 0.7083419381 19.2749646291
3 0.7411985987 20.1690398441
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.939020086897514
@@ 2 2 -108.671447249588326
@@ 2 3 -108.638590589004934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.2975 % / 1.9250 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963930 |
| 6 5 | 2 2 | 47 | | 0.203789 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040688 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036906 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.079087 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031169 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution (+/-): 0.3454 % / 1.0796 %
||T1||/||T2|| : 8.3173
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 | 22 | | 0.880049 |
| 2 1 | 1 3 | 15 | | 0.437773 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026370 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024989 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031039 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2892 %
Double Excitation Contribution (+/-): 0.6054 % / 4.1055 %
||T1||/||T2|| : 4.4975
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 | 22 | | -0.447847 |
| 2 1 | 1 3 | 15 | | 0.859828 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105719 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.049120 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.046463 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.046063 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.079222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043409
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= 0.741199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440759 11.993676
2 0.708349 19.275145
3 0.741193 20.168891
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.638596060839603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.2975 % / 1.9250 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963931 |
| 6 5 | 2 2 | 47 | | 0.203787 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040691 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036905 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.079088 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031170 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5747 %
Double Excitation Contribution (+/-): 0.3454 % / 1.0799 %
||T1||/||T2|| : 8.3162
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 | 22 | | 0.879888 |
| 2 1 | 1 3 | 15 | | 0.438092 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026365 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024994 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031038 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2895 %
Double Excitation Contribution (+/-): 0.6053 % / 4.1052 %
||T1||/||T2|| : 4.4977
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 | 22 | | -0.448085 |
| 2 1 | 1 3 | 15 | | 0.859705 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.105713 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.049120 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.046460 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.046057 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.079220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043407
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= 0.708349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440817 11.995239
2 0.708452 19.277962
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= 0.708452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440817 11.995243
2 0.708452 19.277959
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.671337193512016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution (+/-): 0.2964 % / 1.9177 %
||T1||/||T2|| : 6.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963981 |
| 6 5 | 2 2 | 47 | | 0.203750 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040588 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036800 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.078869 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031093 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.039727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5806 %
Double Excitation Contribution (+/-): 0.3444 % / 1.0750 %
||T1||/||T2|| : 8.3337
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 | 22 | | 0.879541 |
| 2 1 | 1 3 | 15 | | 0.438849 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.026307 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.024963 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030925 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023828
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441149 12.004261
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441149 12.004270
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.938640354077137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8388 %
Double Excitation Contribution (+/-): 0.2909 % / 1.8703 %
||T1||/||T2|| : 6.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964303 |
| 6 5 | 2 2 | 47 | | 0.203486 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.040013 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.036227 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.077403 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.030703 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029402
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.755076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5284159709 14.3789300079
2 0.7358455272 20.0233753597
3 0.7503094779 20.4169594799
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851373216728874
@@ 3 2 -108.643943660470910
@@ 3 3 -108.629479709754492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7537 %
Double Excitation Contribution : 15.2463 %
||T1||/||T2|| : 2.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.903320 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152530 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260843 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184124
Printed all double excitations greater than 0.078093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0118 %
Double Excitation Contribution : 4.9882 %
||T1||/||T2|| : 4.3643
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 | 25 | | 0.969518 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057756 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081711 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047542 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4010 %
Double Excitation Contribution : 8.5990 %
||T1||/||T2|| : 3.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.948086 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080645 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.079412 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.064622 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.100505 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191208
Printed all double excitations greater than 0.058648
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= 0.750309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528430 14.379323
2 0.735860 20.023767
3 0.750317 20.417165
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.629472168336477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7602 %
Double Excitation Contribution : 15.2398 %
||T1||/||T2|| : 2.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.903356 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152487 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260784 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184131
Printed all double excitations greater than 0.078076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0118 %
Double Excitation Contribution : 4.9882 %
||T1||/||T2|| : 4.3643
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 | 25 | | 0.969504 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057755 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081709 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047527 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4043 %
Double Excitation Contribution : 8.5957 %
||T1||/||T2|| : 3.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.948084 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.080621 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.079380 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.064602 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.100481 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.096535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191211
Printed all double excitations greater than 0.058637
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= 0.735860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528466 14.380288
2 0.735918 20.025342
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.643871403834979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7887 %
Double Excitation Contribution : 15.2113 %
||T1||/||T2|| : 2.3609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.903517 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.152285 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.260484 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.113559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.184162
Printed all double excitations greater than 0.078003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0175 %
Double Excitation Contribution : 4.9825 %
||T1||/||T2|| : 4.3670
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 | 25 | | 0.969532 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.057702 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081646 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.047482 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194954
Printed all double excitations greater than 0.044643
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528987 14.394464
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.528987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.528986 14.394435
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.850803414973029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1644 %
Double Excitation Contribution : 14.8356 %
||T1||/||T2|| : 2.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.905609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.149903 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.256528 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.111518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.184569
Printed all double excitations greater than 0.077034
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.748175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4407691008 11.9939373489
2 0.7083419381 19.2749646291
3 0.7411985987 20.1690398441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.939020086897514
@@ 3 2 -108.671447249588326
@@ 3 3 -108.638590589004920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.2975 % / 1.9250 %
||T1||/||T2|| : 6.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963930 |
| 7 5 | 2 2 | 47 | | 0.203789 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.079087 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040688 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031169 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036906 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5750 %
Double Excitation Contribution (+/-): 0.3454 % / 1.0796 %
||T1||/||T2|| : 8.3173
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 | 25 | | 0.880049 |
| 3 1 | 1 3 | 15 | | 0.437773 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026370 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024989 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031039 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2892 %
Double Excitation Contribution (+/-): 0.6054 % / 4.1055 %
||T1||/||T2|| : 4.4975
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 | 25 | | -0.447847 |
| 3 1 | 1 3 | 15 | | 0.859828 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105719 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.046463 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.046063 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.049120 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.079222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.043409
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= 0.741199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440759 11.993676
2 0.708349 19.275145
3 0.741193 20.168891
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.638596060839589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.2975 % / 1.9250 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963931 |
| 7 5 | 2 2 | 47 | | 0.203787 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.079088 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040691 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031170 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036905 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5747 %
Double Excitation Contribution (+/-): 0.3454 % / 1.0799 %
||T1||/||T2|| : 8.3162
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 | 25 | | 0.879888 |
| 3 1 | 1 3 | 15 | | 0.438092 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026365 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024994 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031038 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2895 %
Double Excitation Contribution (+/-): 0.6053 % / 4.1052 %
||T1||/||T2|| : 4.4977
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 | 25 | | -0.448085 |
| 3 1 | 1 3 | 15 | | 0.859705 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.105713 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.046460 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.046057 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.049120 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.079220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043407
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= 0.708349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440817 11.995239
2 0.708452 19.277962
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= 0.708452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440817 11.995243
2 0.708452 19.277959
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.671337193512016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7859 %
Double Excitation Contribution (+/-): 0.2964 % / 1.9177 %
||T1||/||T2|| : 6.6456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963981 |
| 7 5 | 2 2 | 47 | | 0.203750 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.078869 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040588 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031093 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036800 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.039727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5806 %
Double Excitation Contribution (+/-): 0.3444 % / 1.0750 %
||T1||/||T2|| : 8.3337
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 | 25 | | 0.879541 |
| 3 1 | 1 3 | 15 | | 0.438849 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.026307 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.024963 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030925 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023828
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441149 12.004261
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441149 12.004270
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.938640354077123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8388 %
Double Excitation Contribution (+/-): 0.2909 % / 1.8703 %
||T1||/||T2|| : 6.7283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964303 |
| 7 5 | 2 2 | 47 | | 0.203486 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.077403 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.040013 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.030703 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.036227 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.038900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029402
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 0.904245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7919666674 21.5505092687
2 0.8099049254 22.0386340981
3 0.8149342227 22.1754882409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.587822520244245
@@ 4 2 -108.569884262286564
@@ 4 3 -108.564854964925061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2372 %
Double Excitation Contribution : 98.7628 %
||T1||/||T2|| : 0.1119
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 | 17 | | -0.050110 |
| 3 2 | 1 1 | 10 | | -0.050110 |
| 4 1 | 1 3 | 7 | | -0.079073 |
| 8 5 | 1 2 | 27 | | 0.028536 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.387972 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.867912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.022246
Printed all double excitations greater than 0.198759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8138 %
Double Excitation Contribution : 8.1862 %
||T1||/||T2|| : 3.3490
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 | 17 | | 0.676473 |
| 3 2 | 1 1 | 10 | | 0.676473 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.066687 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.072264 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059745 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.072264 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191639
Printed all double excitations greater than 0.057223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3713 %
Double Excitation Contribution : 6.6287 %
||T1||/||T2|| : 3.7531
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 | 17 | | -0.682252 |
| 3 2 | 1 1 | 10 | | 0.682252 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.052949 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.052949 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.052949 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.052949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.193258
Printed all double excitations greater than 0.051492
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= 0.814934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794865 21.629388
2 0.810245 22.047887
3 0.815269 22.184586
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= 0.815269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794855 21.629103
2 0.810244 22.047857
3 0.815267 22.184557
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.564521691041506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4517 %
Double Excitation Contribution : 98.5483 %
||T1||/||T2|| : 0.1214
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 | 17 | | -0.059272 |
| 3 2 | 1 1 | 10 | | -0.059272 |
| 4 1 | 1 3 | 7 | | -0.079810 |
| 8 5 | 1 2 | 27 | | 0.028777 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390308 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.865500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.024097
Printed all double excitations greater than 0.198543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6685 %
Double Excitation Contribution : 8.3315 %
||T1||/||T2|| : 3.3170
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 | 17 | | 0.675937 |
| 3 2 | 1 1 | 10 | | 0.675937 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.077987 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.071564 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059458 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.071564 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4380 %
Double Excitation Contribution : 6.5620 %
||T1||/||T2|| : 3.7735
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 | 17 | | -0.682496 |
| 3 2 | 1 1 | 10 | | 0.682496 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.052276 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.052276 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.052276 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.052276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051233
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= 0.810244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795013 21.633399
2 0.810260 22.048306
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.569528822007470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4662 %
Double Excitation Contribution : 98.5338 %
||T1||/||T2|| : 0.1220
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 | 17 | | -0.059847 |
| 3 2 | 1 1 | 10 | | -0.059847 |
| 4 1 | 1 3 | 7 | | -0.079858 |
| 8 5 | 1 2 | 27 | | 0.028782 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390368 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.865375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.024217
Printed all double excitations greater than 0.198528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6536 %
Double Excitation Contribution : 8.3464 %
||T1||/||T2|| : 3.3138
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 | 17 | | 0.675882 |
| 3 2 | 1 1 | 10 | | 0.675882 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.078722 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.071562 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.059454 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.071562 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191472
Printed all double excitations greater than 0.057780
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795487 21.646299
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795472 21.645900
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.584316965950620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5128 %
Double Excitation Contribution : 98.4872 %
||T1||/||T2|| : 0.1239
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 | 17 | | -0.061658 |
| 3 2 | 1 1 | 10 | | -0.061658 |
| 4 1 | 1 3 | 7 | | -0.079992 |
| 8 5 | 1 2 | 27 | | 0.028822 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.390726 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.864925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.024599
Printed all double excitations greater than 0.198481
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 0.931879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7635558224 20.7774108491
2 0.7982414689 21.7212553039
3 0.8144497805 22.1623058964
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.616233365268627
@@ 4 2 -108.581547718719747
@@ 4 3 -108.565339407186116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution (+/-): 0.7504 % / 99.1911 %
||T1||/||T2|| : 0.0242
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 | 17 | | 0.016925 |
| 3 2 | 1 1 | 10 | | -0.016925 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.381050 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.867547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.004834
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2453 %
Double Excitation Contribution (+/-): 0.2386 % / 2.5161 %
||T1||/||T2|| : 5.9415
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 | 17 | | 0.695998 |
| 3 2 | 1 1 | 10 | | 0.695998 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.068453 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036554 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.068453 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.036554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4005 %
Double Excitation Contribution (+/-): 0.2742 % / 2.3253 %
||T1||/||T2|| : 6.1212
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 | 17 | | -0.696812 |
| 3 2 | 1 1 | 10 | | 0.696812 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.060663 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.036401 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.060663 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.036401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032246
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= 0.814450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767584 20.887014
2 0.798738 21.734755
3 0.814926 22.175273
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= 0.814926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767568 20.886588
2 0.798737 21.734730
3 0.814925 22.175251
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.564863696870631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0559 %
Double Excitation Contribution (+/-): 0.7506 % / 99.1934 %
||T1||/||T2|| : 0.0237
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 | 17 | | 0.016550 |
| 3 2 | 1 1 | 10 | | -0.016550 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.385170 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.004731
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4027 %
Double Excitation Contribution (+/-): 0.2361 % / 2.3612 %
||T1||/||T2|| : 6.1239
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 | 17 | | 0.696562 |
| 3 2 | 1 1 | 10 | | 0.696562 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064873 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035652 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.064873 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.035652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4694 %
Double Excitation Contribution (+/-): 0.2710 % / 2.2596 %
||T1||/||T2|| : 6.2062
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 | 17 | | -0.697060 |
| 3 2 | 1 1 | 10 | | 0.697060 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.058947 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035973 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.058947 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.035973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031816
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= 0.798737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768097 20.900994
2 0.798803 21.736524
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.580986603836607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0560 %
Double Excitation Contribution (+/-): 0.7506 % / 99.1934 %
||T1||/||T2|| : 0.0237
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 | 17 | | 0.016554 |
| 3 2 | 1 1 | 10 | | -0.016554 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.385681 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.004731
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4209 %
Double Excitation Contribution (+/-): 0.2358 % / 2.3433 %
||T1||/||T2|| : 6.1460
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 | 17 | | 0.696627 |
| 3 2 | 1 1 | 10 | | 0.696627 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.064450 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.035542 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.064450 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.035542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032119
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769083 20.927810
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769051 20.926956
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.610737697865162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0559 %
Double Excitation Contribution (+/-): 0.7505 % / 99.1935 %
||T1||/||T2|| : 0.0237
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 | 17 | | 0.016545 |
| 3 2 | 1 1 | 10 | | -0.016545 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.386646 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.865091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.004729
Printed all double excitations greater than 0.199944
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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= 0.715241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4559887576 12.4080852797
2 0.6245023362 16.9935730093
3 0.7099805007 19.3195521852
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.923800430021785
@@ 5 2 -108.755286851507663
@@ 5 3 -108.669808687002870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0127 %
Double Excitation Contribution : 3.9873 %
||T1||/||T2|| : 4.9071
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 | 43 | | -0.680988 |
| 7 3 | 1 1 | 51 | | 0.680988 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073695 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040141 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073695 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4192 %
Double Excitation Contribution : 4.5808 %
||T1||/||T2|| : 4.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.352308 |
| 6 2 | 1 1 | 43 | | 0.623541 |
| 7 3 | 1 1 | 51 | | 0.623541 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065389 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.065389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5889 %
Double Excitation Contribution : 7.4111 %
||T1||/||T2|| : 3.5346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.934956 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.065123 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078926 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.067033 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.098300 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.098300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192446
Printed all double excitations greater than 0.054447
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= 0.709981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456013 12.408742
2 0.624540 16.994593
3 0.709989 19.319784
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.669800174227589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0135 %
Double Excitation Contribution : 3.9865 %
||T1||/||T2|| : 4.9076
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 | 43 | | -0.680990 |
| 7 3 | 1 1 | 51 | | 0.680990 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073678 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040133 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073678 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4192 %
Double Excitation Contribution : 4.5808 %
||T1||/||T2|| : 4.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.352307 |
| 6 2 | 1 1 | 43 | | 0.623532 |
| 7 3 | 1 1 | 51 | | 0.623532 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065391 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.065391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5918 %
Double Excitation Contribution : 7.4082 %
||T1||/||T2|| : 3.5353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.934960 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.065103 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.078907 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.067020 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.098276 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.098276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.192449
Printed all double excitations greater than 0.054436
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= 0.624540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456388 12.418960
2 0.625174 17.011851
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= 0.625174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456386 12.418891
2 0.625170 17.011738
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.754619314654533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0325 %
Double Excitation Contribution : 3.9675 %
||T1||/||T2|| : 4.9198
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 | 43 | | -0.681043 |
| 7 3 | 1 1 | 51 | | 0.681043 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.073202 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.040055 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.073202 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.040055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4372 %
Double Excitation Contribution : 4.5628 %
||T1||/||T2|| : 4.5734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.354074 |
| 6 2 | 1 1 | 43 | | 0.622976 |
| 7 3 | 1 1 | 51 | | 0.622976 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.064909 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.064909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042721
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457065 12.437361
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457062 12.437295
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.922726995164609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0656 %
Double Excitation Contribution : 3.9344 %
||T1||/||T2|| : 4.9414
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 | 43 | | -0.681139 |
| 7 3 | 1 1 | 51 | | 0.681139 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072374 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.039918 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072374 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.039918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196026
Printed all double excitations greater than 0.039670
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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= 0.671804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3627501865 9.8709346979
2 0.4058541487 11.0438531722
3 0.6676116712 18.1666376892
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.017039001136794
@@ 5 2 -108.973935039013369
@@ 5 3 -108.712177516428241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3614 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4820 %
||T1||/||T2|| : 12.4734
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 | 43 | | 0.680362 |
| 7 3 | 1 1 | 51 | | 0.680362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004147 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004147 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009544 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004400 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006114 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003458 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003937 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003446 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003422 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004674 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003519 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012537 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003901 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006918 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003730 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004948 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003254 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003937 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004400 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003901 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006918 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003446 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003422 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004674 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003519 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003730 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004948 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003254 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009544 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008017 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003877 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004445 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003477 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010258 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003372 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012537 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006114 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003458 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003832 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004449 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003832 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004449 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010789 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003328 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010789 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003328 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003605 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003605 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008768 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005708 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004576 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004539 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004101 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003531 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003334 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004231 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005452 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008768 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005190 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004097 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009631 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003390 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004917 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004574 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009871 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003700 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011169 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003525 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007848 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004097 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005401 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011169 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003525 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010789 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003328 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010789 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003328 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003605 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003605 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005708 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004576 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004539 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004101 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003334 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004231 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008768 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005452 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008768 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011169 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003525 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005190 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007848 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011169 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004097 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004097 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009631 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003390 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004917 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004574 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009871 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003700 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003525 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005401 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003937 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003937 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010258 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008017 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003877 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004445 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003477 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3284 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5544 %
||T1||/||T2|| : 12.1611
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 | 43 | | -0.685466 |
| 7 3 | 1 1 | 51 | | 0.685466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004219 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004219 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013312 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004315 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003503 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005241 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010856 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004834 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005251 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005716 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003788 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003465 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003862 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003690 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005991 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003825 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012561 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003928 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006574 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004046 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004669 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003328 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004427 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003531 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003862 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003503 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005241 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003928 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006574 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003465 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003690 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005991 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003825 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004046 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004669 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003328 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007162 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010856 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004834 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005251 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004427 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003531 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004503 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013312 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003459 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004315 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012561 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005716 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003788 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004098 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004098 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011000 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003382 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005181 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003623 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005449 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004725 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004716 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004217 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003568 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003456 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004160 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005472 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008674 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005113 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006384 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003722 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004065 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003313 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010162 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003529 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005039 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004616 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010136 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003725 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010984 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003444 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003995 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005328 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005181 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011000 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003382 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003623 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004725 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004716 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004217 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003568 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003456 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004160 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005472 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008674 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003995 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003313 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005113 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006384 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003722 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010984 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004065 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010162 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003529 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005039 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004616 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010136 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003725 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003444 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005328 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004731 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006336 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003568 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005420 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004904 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004248 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007080 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003622 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004731 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006336 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003568 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005420 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007162 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004904 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004503 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003459 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003622 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004248 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2844 %
Double Excitation Contribution (+/-): 0.3117 % / 1.4039 %
||T1||/||T2|| : 7.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.305544 |
| 1 5 | 2 2 | 73 | | 0.218093 |
| 5 1 | 1 3 | 29 | | 0.903495 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039614 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039614 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.028652 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.028652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026196
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= 0.667612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362757 9.871108
2 0.405864 11.044123
3 0.667608 18.166549
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.712180775706372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3614 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4820 %
||T1||/||T2|| : 12.4734
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 | 43 | | 0.680362 |
| 7 3 | 1 1 | 51 | | 0.680362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004146 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004146 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009544 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004400 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006114 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003458 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003937 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003446 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003422 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004674 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003519 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012537 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003901 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006918 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003730 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004948 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003254 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003937 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004400 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003901 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006918 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003446 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003422 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004674 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003519 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003730 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004948 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003254 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009544 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.008017 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003877 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004445 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003477 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010258 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003372 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012537 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006114 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003458 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003832 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004449 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003832 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004449 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010789 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003328 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010789 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003328 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003605 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003605 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008768 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005708 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004576 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004539 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004101 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003531 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003334 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004231 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005452 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008768 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005190 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004097 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009631 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003390 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004917 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004574 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009871 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003700 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011169 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003525 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007848 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004097 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005401 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011169 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003525 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010789 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003328 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010789 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003328 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003605 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003605 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005708 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004576 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004539 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004101 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003531 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003334 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004231 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008768 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005452 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008768 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011169 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003525 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005190 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007848 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011169 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004097 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004097 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009631 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003390 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004917 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004574 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009871 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003700 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003525 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005401 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003937 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003937 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010258 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.008017 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003877 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004445 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003477 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3284 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5544 %
||T1||/||T2|| : 12.1611
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 | 43 | | -0.685466 |
| 7 3 | 1 1 | 51 | | 0.685466 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004219 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004219 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013312 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004315 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003503 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005241 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010856 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004834 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005251 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005716 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003788 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003465 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003862 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003690 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005991 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003825 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012561 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003928 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006574 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004046 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004669 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003328 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004427 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003531 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003862 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003503 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005241 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003928 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006574 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003465 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003690 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005991 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003825 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004046 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004669 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003328 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007162 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010856 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004834 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005251 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004427 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003531 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004503 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013312 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003459 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004315 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012561 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005716 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003788 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004098 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004098 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011000 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003382 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005181 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003623 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005449 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004725 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004716 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004217 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003568 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003456 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004160 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005472 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008674 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005113 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006384 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003722 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004065 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003313 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010162 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003529 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005039 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004616 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010136 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003725 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010984 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003444 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003995 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005328 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005181 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011000 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003382 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003623 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004725 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004716 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004217 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003568 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003456 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004160 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005472 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008674 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003995 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003313 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005113 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006384 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003722 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010984 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004065 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010162 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003529 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005039 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004616 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010136 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003725 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003444 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005328 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004731 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006336 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003568 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005420 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004904 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004972 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004248 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007080 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003622 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004731 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006336 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003568 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005420 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007162 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004904 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004503 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003459 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003622 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004972 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004248 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2844 %
Double Excitation Contribution (+/-): 0.3117 % / 1.4039 %
||T1||/||T2|| : 7.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.305544 |
| 1 5 | 2 2 | 73 | | 0.218093 |
| 5 1 | 1 3 | 29 | | 0.903495 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039614 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039614 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.028652 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.028652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026196
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= 0.405864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363247 9.884464
2 0.406550 11.062800
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= 0.406550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363246 9.884440
2 0.406549 11.062763
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.973240117385757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3656 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4787 %
||T1||/||T2|| : 12.5148
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 | 43 | | 0.680296 |
| 7 3 | 1 1 | 51 | | 0.680296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003192 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004139 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004139 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003192 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009450 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004378 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006091 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003447 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003190 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003928 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003386 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003359 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004613 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003506 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012437 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003870 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006875 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003706 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004922 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003248 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003928 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004378 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003870 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006875 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003190 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003386 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003359 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004613 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003506 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003706 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004922 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003248 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009450 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007971 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003871 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004434 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003470 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010252 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003382 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012437 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006091 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003447 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003830 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004451 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003830 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004451 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010760 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003325 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010760 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003325 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003600 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003600 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008734 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005674 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004555 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004531 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004094 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003524 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003332 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004225 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005409 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008734 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005187 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004094 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009552 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003368 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004889 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004539 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009825 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003685 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011143 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003520 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007832 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005393 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011143 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003520 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010760 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003325 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010760 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003325 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003600 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003600 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005674 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004555 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004531 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004094 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003524 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003332 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004225 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008734 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005409 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008734 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011143 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003520 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005187 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007832 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011143 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004094 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009552 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003368 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004889 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004539 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009825 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003685 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003520 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005393 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003928 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003928 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010252 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007971 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003871 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004434 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003470 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1162 % / 0.5513 %
||T1||/||T2|| : 12.1983
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 | 43 | | -0.685435 |
| 7 3 | 1 1 | 51 | | 0.685435 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004215 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004215 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013330 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | -0.004334 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.003470 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005215 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010805 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004835 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005243 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005686 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003778 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003463 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003852 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.003624 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.005926 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003816 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012455 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003899 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006536 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004022 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004640 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003324 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004421 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003524 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003852 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003470 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005215 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003899 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006536 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003463 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003624 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005926 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003816 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004022 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004640 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003324 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007067 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010805 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004835 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005243 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004421 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003524 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004475 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013330 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003440 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | 0.004334 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012455 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005686 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003778 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004100 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004100 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003366 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010968 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003379 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005169 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003618 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005420 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004705 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004709 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004212 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003562 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003455 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004155 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005437 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008637 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005111 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.006374 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003715 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.004061 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003302 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010088 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003510 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005016 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004580 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.010091 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003710 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010951 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003436 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003990 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005317 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003366 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005169 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010968 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003379 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003618 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005420 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004705 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004709 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004212 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003562 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003455 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004155 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005437 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008637 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003990 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003302 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005111 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.006374 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003715 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010951 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004061 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010088 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003510 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005016 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004580 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.010091 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003710 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003436 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005317 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004719 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006318 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003555 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005395 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004874 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004971 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004234 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007060 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003605 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004719 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006318 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003555 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005395 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007067 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004874 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004475 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003440 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003605 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004971 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004234 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363324 9.886537
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.016465617138991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4782 %
||T1||/||T2|| : 12.5213
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 | 43 | | 0.680296 |
| 7 3 | 1 1 | 51 | | 0.680296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003191 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004138 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004138 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003191 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009436 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004377 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006085 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003445 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003189 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003926 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003382 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003351 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.004605 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003505 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012423 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003866 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006870 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003700 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004916 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003248 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003926 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004377 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003866 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006870 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003189 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003382 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003351 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.004605 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.003505 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003700 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004916 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003248 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009436 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | 0.007959 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003870 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | 0.004431 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003468 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010250 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003384 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012423 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006085 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003445 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003828 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004452 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003828 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004452 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003247 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010755 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003325 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010755 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003325 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003599 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003599 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008730 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005669 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.004552 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004529 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004092 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003523 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003332 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004223 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005405 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008730 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.005186 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.004094 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009545 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003365 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004887 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004534 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009821 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003682 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011138 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003519 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.007828 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004094 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005391 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011138 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003519 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003247 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010755 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003325 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010755 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003325 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003599 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003599 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005669 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004552 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004529 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004092 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003523 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003332 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004223 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008730 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005405 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008730 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011138 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003519 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005186 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007828 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011138 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.004094 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004094 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009545 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003365 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004887 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004534 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009821 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003682 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.003519 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005391 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003926 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003926 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010250 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | -0.007959 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003870 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | -0.004431 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003468 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003184
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.846675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4000847609 10.8868601463
2 0.7908153980 21.5191816339
3 0.8426788581 22.9304581732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.979704426734969
@@ 6 2 -108.588973789675535
@@ 6 3 -108.537110329574247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7529 %
Double Excitation Contribution : 7.2471 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944792 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158527 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101691 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6417 %
Double Excitation Contribution : 6.3583 %
||T1||/||T2|| : 3.8376
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 | 25 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.051093 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051204 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061571 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055783 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077777 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059332 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4471 %
Double Excitation Contribution : 11.5529 %
||T1||/||T2|| : 2.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.922370 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095262 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.119129 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.129664 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082161 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.081478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188093
Printed all double excitations greater than 0.067979
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= 0.842679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400089 10.886963
2 0.790828 21.519532
3 0.842688 22.930698
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.537101510419234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7536 %
Double Excitation Contribution : 7.2464 %
||T1||/||T2|| : 3.5777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944795 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158519 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101688 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6417 %
Double Excitation Contribution : 6.3583 %
||T1||/||T2|| : 3.8376
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 | 25 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.051093 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051204 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061571 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055783 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077777 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059331 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4515 %
Double Excitation Contribution : 11.5485 %
||T1||/||T2|| : 2.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.922397 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.095235 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.119103 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.129634 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082139 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.081465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188097
Printed all double excitations greater than 0.067966
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= 0.790828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400156 10.888795
2 0.791032 21.525082
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= 0.791032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400156 10.888791
2 0.791032 21.525064
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.588757599941957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7857 %
Double Excitation Contribution : 7.2143 %
||T1||/||T2|| : 3.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.944967 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158074 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101354 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6702 %
Double Excitation Contribution : 6.3298 %
||T1||/||T2|| : 3.8469
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 | 25 | | 0.960209 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055171 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.050964 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.051093 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061415 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055620 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.077620 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059019 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.067570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400656 10.902396
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400655 10.902385
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.979133904592132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9819 %
Double Excitation Contribution : 7.0181 %
||T1||/||T2|| : 3.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.946010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.155338 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.099398 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.056701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052983
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.832872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482696661 9.4768996924
2 0.7775115238 21.1571648010
3 0.8277336860 22.5237793532
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.031519521586475
@@ 6 2 -108.602277663896587
@@ 6 3 -108.552055501670949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2241 %
||T1||/||T2|| : 8.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969193 |
| 6 1 | 2 3 | 18 | | 0.202284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031943 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057068 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031536 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.3305 % / 1.4671 %
||T1||/||T2|| : 7.3912
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 | 25 | | 0.958867 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027020 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030740 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027634 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031629 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6002 %
Double Excitation Contribution (+/-): 0.3583 % / 4.0415 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.918826 |
| 6 1 | 2 3 | 18 | | -0.266128 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.086645 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.054824 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.042559 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.059869 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.059641 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.047066 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.063322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
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= 0.827734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348268 9.476864
2 0.777519 21.157362
3 0.827726 22.523559
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.552063611484940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2241 %
||T1||/||T2|| : 8.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969193 |
| 6 1 | 2 3 | 18 | | 0.202281 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031944 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057068 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031536 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.3305 % / 1.4671 %
||T1||/||T2|| : 7.3913
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 | 25 | | 0.958857 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.027016 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030739 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027634 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031628 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6002 %
Double Excitation Contribution (+/-): 0.3583 % / 4.0415 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.918818 |
| 6 1 | 2 3 | 18 | | -0.266128 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.086645 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.054823 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.042559 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.059868 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.059641 |
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.047065 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.063323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
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= 0.777519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348351 9.479110
2 0.777707 21.162472
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= 0.777707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348351 9.479111
2 0.777706 21.162465
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.602082874227392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.2865 % / 1.2197 %
||T1||/||T2|| : 8.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969226 |
| 6 1 | 2 3 | 18 | | 0.202265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031872 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.056916 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031434 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2130 %
Double Excitation Contribution (+/-): 0.3290 % / 1.4580 %
||T1||/||T2|| : 7.4134
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 | 25 | | 0.958827 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.026976 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026757 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030650 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027553 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.031453 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.034599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026736
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348962 9.495751
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348962 9.495751
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.030826733544856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2801 % / 1.1889 %
||T1||/||T2|| : 8.1899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.969455 |
| 6 1 | 2 3 | 18 | | 0.202116 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031400 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.055837 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.030806 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.024993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.846675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4000847609 10.8868601463
2 0.7908153980 21.5191816339
3 0.8426788581 22.9304581732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.979704426734969
@@ 7 2 -108.588973789675535
@@ 7 3 -108.537110329574219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7529 %
Double Excitation Contribution : 7.2471 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944792 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101691 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158527 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6417 %
Double Excitation Contribution : 6.3583 %
||T1||/||T2|| : 3.8376
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 | 28 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.051093 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051204 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059332 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067740 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055783 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061571 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4471 %
Double Excitation Contribution : 11.5529 %
||T1||/||T2|| : 2.7669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.922370 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095262 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.129664 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.119129 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082161 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.081478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188093
Printed all double excitations greater than 0.067979
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= 0.842679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400089 10.886963
2 0.790828 21.519532
3 0.842688 22.930698
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.537101510419220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7536 %
Double Excitation Contribution : 7.2464 %
||T1||/||T2|| : 3.5777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944795 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101688 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158519 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6417 %
Double Excitation Contribution : 6.3583 %
||T1||/||T2|| : 3.8376
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 | 28 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055457 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.051093 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051204 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059331 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067740 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055783 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061571 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193537
Printed all double excitations greater than 0.050431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4515 %
Double Excitation Contribution : 11.5485 %
||T1||/||T2|| : 2.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.922397 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.095235 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.129634 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.119103 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.082139 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.081465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.188097
Printed all double excitations greater than 0.067966
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= 0.790828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400156 10.888795
2 0.791032 21.525082
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= 0.791032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400156 10.888791
2 0.791032 21.525064
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.588757599941957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7857 %
Double Excitation Contribution : 7.2143 %
||T1||/||T2|| : 3.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.944967 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101354 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158074 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.057718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6702 %
Double Excitation Contribution : 6.3298 %
||T1||/||T2|| : 3.8469
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 | 28 | | 0.960209 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.055171 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.050964 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.051093 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059019 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.067570 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055620 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061415 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.077620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193567
Printed all double excitations greater than 0.050318
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400656 10.902396
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400655 10.902385
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.979133904592132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9819 %
Double Excitation Contribution : 7.0181 %
||T1||/||T2|| : 3.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.946010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.099398 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.155338 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.056701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192854
Printed all double excitations greater than 0.052983
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.832872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482696661 9.4768996924
2 0.7775115238 21.1571648010
3 0.8277336860 22.5237793532
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.031519521586475
@@ 7 2 -108.602277663896587
@@ 7 3 -108.552055501670935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2241 %
||T1||/||T2|| : 8.0717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969193 |
| 7 1 | 2 3 | 18 | | 0.202284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031536 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057068 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031943 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.3305 % / 1.4671 %
||T1||/||T2|| : 7.3912
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 | 28 | | 0.958867 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027020 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031629 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034687 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027634 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6002 %
Double Excitation Contribution (+/-): 0.3583 % / 4.0415 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.918826 |
| 7 1 | 2 3 | 18 | | -0.266128 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.086645 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.059869 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.054824 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.042559 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.047066 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.059641 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.063322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
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= 0.827734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348268 9.476864
2 0.777519 21.157362
3 0.827726 22.523559
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.552063611484925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.2875 % / 1.2241 %
||T1||/||T2|| : 8.0716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969193 |
| 7 1 | 2 3 | 18 | | 0.202281 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031536 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057068 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031944 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2024 %
Double Excitation Contribution (+/-): 0.3305 % / 1.4671 %
||T1||/||T2|| : 7.3913
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 | 28 | | 0.958857 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.027109 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.027016 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031628 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034687 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027634 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6002 %
Double Excitation Contribution (+/-): 0.3583 % / 4.0415 %
||T1||/||T2|| : 4.6614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.918818 |
| 7 1 | 2 3 | 18 | | -0.266128 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.086645 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.059868 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.054823 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.042559 |
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.047065 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.059641 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.063323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041951
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= 0.777519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348351 9.479110
2 0.777707 21.162472
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= 0.777707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348351 9.479111
2 0.777706 21.162465
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.602082874227392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.2865 % / 1.2197 %
||T1||/||T2|| : 8.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969226 |
| 7 1 | 2 3 | 18 | | 0.202265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031434 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.056916 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031872 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2130 %
Double Excitation Contribution (+/-): 0.3290 % / 1.4580 %
||T1||/||T2|| : 7.4134
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 | 28 | | 0.958827 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.026976 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026757 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.031453 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.034599 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027553 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026736
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348962 9.495751
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348962 9.495751
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.030826733544856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5310 %
Double Excitation Contribution (+/-): 0.2801 % / 1.1889 %
||T1||/||T2|| : 8.1899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.969455 |
| 7 1 | 2 3 | 18 | | 0.202116 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.030806 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.055837 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031400 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.024993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024240
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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= 1.009349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4415697671 12.0157245871
2 0.4544826169 12.3671011040
3 0.9974223045 27.1412415480
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.938219420604156
@@ 8 2 -108.925306570811230
@@ 8 3 -108.382366883145025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4220 %
Double Excitation Contribution : 2.5780 %
||T1||/||T2|| : 6.1473
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 | 18 | | -0.683388 |
| 7 2 | 1 1 | 10 | | 0.683387 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008194 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009806 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009341 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008194 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012362 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010961 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014792 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014005 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009703 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007342 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021800 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009703 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014158 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012857 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007264 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012362 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010961 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007342 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021800 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009703 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014792 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014005 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009703 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014158 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009806 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009341 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012857 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007264 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007880 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007880 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006702 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021586 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006533 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021586 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006533 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006658 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006658 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010576 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009691 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009598 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008347 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007312 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007024 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008103 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017532 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017532 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006556 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006556 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012666 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012666 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008242 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022559 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006993 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008242 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011365 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022559 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006993 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006702 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021586 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006533 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021586 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006533 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006658 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006658 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017532 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010576 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009691 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009598 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008347 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007312 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007024 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008103 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017532 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012666 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006556 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006556 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012666 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022559 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008242 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022559 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006993 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008242 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006993 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011365 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012362 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007196 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010510 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009703 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009400 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006715 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013585 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010961 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007861 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014054 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006574 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011497 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007338 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006869 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014646 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008408 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010699 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014158 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017106 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018305 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009703 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013179 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013585 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010961 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007861 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007196 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010510 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009703 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012362 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014646 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018305 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009703 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006715 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011497 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007338 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017106 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014054 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006869 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008408 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010699 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014158 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006574 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013179 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9355 %
Double Excitation Contribution : 4.0645 %
||T1||/||T2|| : 4.8583
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 | 18 | | 0.680764 |
| 7 2 | 1 1 | 10 | | 0.680764 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075678 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040413 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075678 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0905 %
Double Excitation Contribution : 12.9095 %
||T1||/||T2|| : 2.5974
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 | 19 | | 0.647895 |
| 7 2 | 2 1 | 11 | | 0.648094 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.086430 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.086449 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.082266 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.082287 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.096112 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.082704 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.080557 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.082675 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.096091 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.080536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.186645
Printed all double excitations greater than 0.071860
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= 0.997422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441621 12.017111
2 0.454552 12.368984
3 0.997491 27.143110
Converged root to diff. -0.000069 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.382298214379603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4220 %
Double Excitation Contribution : 2.5780 %
||T1||/||T2|| : 6.1473
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 | 18 | | -0.683388 |
| 7 2 | 1 1 | 10 | | 0.683387 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008194 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009806 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009341 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008194 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012362 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010961 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014792 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014005 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009703 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007342 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021800 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009703 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014158 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012857 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007264 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012362 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010961 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007342 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021800 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009703 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014792 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014005 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009703 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014158 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009806 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009341 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012857 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007264 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007880 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007880 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006702 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021586 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006533 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021586 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006533 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006658 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006658 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010576 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009691 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009598 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008347 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007312 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007024 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008103 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017532 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017532 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006556 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006556 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012666 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012666 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008242 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022559 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006993 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008242 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011365 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022559 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006993 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006702 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021586 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006533 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021586 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006533 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006658 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006658 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017532 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010576 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009691 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009598 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008347 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007312 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007024 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008103 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017532 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012666 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006556 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006556 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012666 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022559 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008242 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022559 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006993 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008242 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006993 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011365 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012362 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007196 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010510 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009703 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009400 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006715 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013585 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010961 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007861 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.014054 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006574 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011497 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007338 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006869 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014646 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008408 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010699 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014158 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.017106 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018305 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009703 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.013179 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013585 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010961 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007861 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007196 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010510 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009703 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012362 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014646 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018305 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009703 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006715 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011497 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007338 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.017106 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.014054 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006869 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008408 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010699 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014158 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006574 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.013179 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.006422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9387 %
Double Excitation Contribution : 4.0613 %
||T1||/||T2|| : 4.8603
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 | 18 | | 0.680773 |
| 7 2 | 1 1 | 10 | | 0.680773 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075600 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.040397 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075600 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.040397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1145 %
Double Excitation Contribution : 12.8855 %
||T1||/||T2|| : 2.6001
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 | 19 | | 0.647985 |
| 7 2 | 2 1 | 11 | | 0.648177 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.086374 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.086393 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | 0.082125 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | 0.082146 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.096021 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.082549 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.080491 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.082524 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.095999 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.080470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.186670
Printed all double excitations greater than 0.071793
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= 0.454552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443683 12.073222
2 0.457072 12.437556
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= 0.457072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443675 12.073021
2 0.457063 12.437310
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.922726450232048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4454 %
Double Excitation Contribution : 2.5546 %
||T1||/||T2|| : 6.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.683377 |
| 7 2 | 1 1 | 10 | | 0.683377 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008184 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009772 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009357 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008184 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012298 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010863 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014811 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014112 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009695 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007383 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021820 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006395 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009695 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014084 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012813 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007309 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012298 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010863 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007383 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021820 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006395 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009695 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014811 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009695 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014084 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009772 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009357 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012813 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007309 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007899 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007899 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006706 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021477 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006525 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021477 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006525 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006652 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006652 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010455 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009596 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009547 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008318 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007292 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007021 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008074 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017391 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017391 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006512 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006512 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012635 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012635 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008231 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022450 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006973 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008231 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011324 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022450 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006973 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006706 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021477 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006525 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021477 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006525 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006652 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006652 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017391 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010455 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009596 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009547 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008318 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007292 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007021 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008074 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017391 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012635 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006512 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006512 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012635 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022450 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008231 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022450 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006973 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008231 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006973 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011324 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012298 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006717 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010681 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009695 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009269 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006701 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013187 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010863 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007811 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013873 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006559 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011370 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007286 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006861 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014145 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008166 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010554 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014084 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016914 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018389 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009695 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012978 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013187 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010863 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007811 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006717 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010681 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009695 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012298 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014145 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018389 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009695 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006701 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011370 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007286 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016914 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013873 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006861 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008166 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010554 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014084 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006559 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012978 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
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 : 12.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0660 %
Double Excitation Contribution : 3.9340 %
||T1||/||T2|| : 4.9416
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 | 18 | | 0.681140 |
| 7 2 | 1 1 | 10 | | 0.681140 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072364 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.039920 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072364 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.039920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039668
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443715 12.074088
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.936074606703073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4454 %
Double Excitation Contribution : 2.5546 %
||T1||/||T2|| : 6.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.683377 |
| 7 2 | 1 1 | 10 | | 0.683377 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | 0.008184 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.009772 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | 0.009357 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | -0.008184 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012298 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.010863 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.014811 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014112 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009695 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007383 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021820 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006395 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009695 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014084 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.012813 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | -0.007309 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012298 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.010863 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007383 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021820 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006395 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009695 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.014811 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014112 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009695 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014084 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.009772 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | -0.009357 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.012813 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | 0.007309 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007899 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007899 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006706 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021477 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006525 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.021477 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | 0.006525 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | -0.006652 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.006652 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010455 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.009596 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009547 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008318 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007292 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007021 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.008074 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017391 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.017391 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.006512 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006512 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | -0.012635 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012635 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.008231 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.022450 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | -0.006973 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008231 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011324 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022450 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | 0.006973 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006706 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.021477 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | 0.006525 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021477 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006525 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.006652 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | 0.006652 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017391 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010455 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.009596 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009547 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008318 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007292 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007021 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.008074 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.017391 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012635 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006512 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.006512 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | 0.012635 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.022450 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.008231 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022450 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | -0.006973 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008231 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | -0.006973 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011324 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012298 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.006717 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010681 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009695 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009269 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | -0.006701 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013187 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.010863 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.007811 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.013873 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006559 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.011370 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007286 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006861 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.014145 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008166 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.010554 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014084 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016914 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018389 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009695 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.012978 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013187 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.010863 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.007811 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.006717 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010681 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009695 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012298 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.014145 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018389 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009695 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | 0.006701 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.011370 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007286 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016914 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.013873 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006861 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008166 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010554 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014084 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006559 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.012978 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.006393
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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= 0.936158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4050304515 11.0214392320
2 0.4344254668 11.8213182883
3 0.8321223596 22.6432012373
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.974758736186544
@@ 8 2 -108.945363720845180
@@ 8 3 -108.547666828047142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3238 %
Double Excitation Contribution (+/-): 0.1183 % / 0.5580 %
||T1||/||T2|| : 12.1193
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 | 18 | | 0.685510 |
| 7 2 | 1 1 | 10 | | 0.685510 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004223 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006242 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004223 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003872 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004382 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006528 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007984 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008658 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003486 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003872 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007269 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007984 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004535 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008658 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003481 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004382 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006528 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006242 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003486 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004094 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004094 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011034 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003385 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005195 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003628 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005478 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004748 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004726 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004224 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003575 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003457 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004167 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008716 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005514 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003326 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010247 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003554 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005066 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005115 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004001 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006394 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004655 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010183 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003740 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004263 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003729 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004069 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005338 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011020 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003451 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005195 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011034 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003386 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003628 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008716 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005478 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004748 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004726 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004224 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003575 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003457 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004167 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005514 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005115 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006394 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003326 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003729 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004001 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004263 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011020 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003451 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004069 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010247 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003554 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005066 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004655 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010183 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003740 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005338 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004745 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006356 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003362 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004970 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004973 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004077 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004702 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003331 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003764 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006074 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003583 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005448 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003834 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004102 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005751 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003798 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003467 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009634 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003544 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005268 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007102 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008313 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006416 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003969 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006620 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003764 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006074 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003583 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005448 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003834 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007269 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003362 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004535 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004970 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003481 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004973 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004745 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006356 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009634 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006416 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003331 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005751 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003798 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008313 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004102 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003467 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003544 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005268 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007102 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003969 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006620 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004077 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7992 %
Double Excitation Contribution (+/-): 0.1468 % / 1.0541 %
||T1||/||T2|| : 9.0706
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 | 18 | | 0.687787 |
| 7 2 | 1 1 | 10 | | -0.687787 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038737 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8033 %
Double Excitation Contribution (+/-): 0.7181 % / 96.4786 %
||T1||/||T2|| : 0.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.112513 |
| 8 1 | 1 3 | 7 | | 0.118457 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666551 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.033486
Printed all double excitations greater than 0.197177
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= 0.832122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405373 11.030751
2 0.434952 11.835643
3 0.834945 22.720012
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= 0.834945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405365 11.030547
2 0.434942 11.835365
3 0.834874 22.718081
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.544915063733455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3257 %
Double Excitation Contribution (+/-): 0.1178 % / 0.5565 %
||T1||/||T2|| : 12.1366
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 | 18 | | 0.685494 |
| 7 2 | 1 1 | 10 | | 0.685494 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004221 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006232 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004313 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004221 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003868 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004382 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006537 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007969 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008658 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003490 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003868 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007222 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007969 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004521 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008658 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003472 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004382 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006537 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006232 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004313 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003490 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004096 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004096 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011019 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003384 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005190 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003626 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005465 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004738 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004722 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004222 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003572 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003457 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004164 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008696 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005498 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003321 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010210 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003546 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005054 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005115 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003999 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006391 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004637 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010161 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003733 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004256 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003726 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004068 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005334 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011004 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003447 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005190 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011019 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003384 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003626 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008696 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005465 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004738 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004722 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004222 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003572 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003457 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004164 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005498 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005115 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006391 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003321 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003726 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003999 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004256 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011004 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003447 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004068 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010210 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003546 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005054 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004637 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010161 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003733 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005334 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004739 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006347 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.003325 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004980 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004972 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004065 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004688 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003330 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003731 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006044 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003575 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005435 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003831 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004089 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005736 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003794 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003466 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009582 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003530 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005256 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007092 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008291 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006423 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003956 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006604 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003731 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006044 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003575 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005435 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003831 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007222 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.003325 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004521 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004980 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003472 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004972 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004739 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006347 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009582 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006423 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003330 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005736 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003794 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008291 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004089 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003466 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003530 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005256 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007092 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003956 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006604 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004065 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8082 %
Double Excitation Contribution (+/-): 0.1462 % / 1.0456 %
||T1||/||T2|| : 9.1052
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 | 18 | | 0.687799 |
| 7 2 | 1 1 | 10 | | -0.687799 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038352 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8448 %
Double Excitation Contribution (+/-): 0.7141 % / 96.4411 %
||T1||/||T2|| : 0.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | -0.113694 |
| 8 1 | 1 3 | 7 | | 0.119045 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | 0.666349 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.666349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.033733
Printed all double excitations greater than 0.197135
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= 0.434942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406482 11.060924
2 0.436635 11.881452
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= 0.436635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406478 11.060831
2 0.436631 11.881328
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.943158421927691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1163 % / 0.5516 %
||T1||/||T2|| : 12.1946
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 | 18 | | 0.685436 |
| 7 2 | 1 1 | 10 | | 0.685436 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004215 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006201 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004215 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003853 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004387 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006556 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007928 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008651 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003500 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003853 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007079 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007928 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004478 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008651 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003442 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004387 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006556 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006201 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003500 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004099 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004099 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010971 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003380 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005169 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003620 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005423 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004707 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004710 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004211 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003562 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003455 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004155 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008640 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005440 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003304 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010094 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003513 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005017 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005112 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003991 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006376 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004584 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010096 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003712 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004236 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003715 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004062 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005318 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010954 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003437 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005169 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010971 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003380 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003620 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008640 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005423 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004707 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004710 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004211 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003562 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003455 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004155 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005440 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005112 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006376 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003304 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003715 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003991 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004236 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010954 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003437 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004062 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010094 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003513 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005017 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004584 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010096 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003712 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005318 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004721 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006320 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005005 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004971 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004026 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004644 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003324 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003631 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005933 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003557 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005397 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003816 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004045 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005690 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003779 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009414 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003474 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005218 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007062 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008219 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006441 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003902 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006539 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003631 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005933 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003557 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005397 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003816 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007079 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004478 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005005 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003442 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004971 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004721 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006320 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009414 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006441 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003324 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005690 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003779 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008219 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004045 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003474 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005218 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007062 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003902 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006539 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004026 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8369 %
Double Excitation Contribution (+/-): 0.1444 % / 1.0187 %
||T1||/||T2|| : 9.2183
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 | 18 | | 0.687836 |
| 7 2 | 1 1 | 10 | | -0.687836 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037139 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021570
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406539 11.062482
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.973250456531346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1163 % / 0.5516 %
||T1||/||T2|| : 12.1946
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 | 18 | | 0.685436 |
| 7 2 | 1 1 | 10 | | 0.685436 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004215 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.006201 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | -0.004312 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | 0.004215 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003853 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.004387 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006556 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.007928 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008651 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003500 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003853 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007079 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.007928 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004478 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008651 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003442 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.004387 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006556 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.006201 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004312 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | -0.003500 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004099 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004099 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003366 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010971 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003380 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.005169 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.003620 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005423 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | -0.004707 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004710 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004211 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003562 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003455 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004155 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008640 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005440 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003304 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.010094 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | -0.003513 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005017 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005112 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003991 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006376 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.004584 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.010096 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003712 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004236 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | -0.003715 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004062 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005318 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010954 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | 0.003437 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003366 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.005169 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010971 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003380 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.003620 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008640 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005423 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004707 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004710 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004211 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003562 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003455 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004155 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005440 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | -0.005112 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006376 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003304 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.003715 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003991 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004236 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010954 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | 0.003437 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004062 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.010094 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | -0.003513 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005017 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | -0.004584 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | 0.010096 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003712 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005318 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004721 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006320 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005005 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004971 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004026 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004644 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | 0.003324 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003631 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.005933 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | -0.003557 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005397 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.003816 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.004045 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005690 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003779 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003463 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009414 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.003474 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005218 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007062 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008219 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006441 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003902 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006539 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003631 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.005933 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | 0.003557 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005397 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.003816 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007079 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004478 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005005 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003442 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004971 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004721 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006320 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009414 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006441 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | 0.003324 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005690 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003779 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | -0.008219 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | -0.004045 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003463 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.003474 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005218 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007062 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003902 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006539 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004026 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9719314534
Total MP2 energy: -109.3585533611
Total CC2 energy: -109.3631315777
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6881126 | 18.72450 | 151023.264 | 95.06 |
| ^1Ag | 2 | 0.7883230 | 21.45136 | 173016.890 | 96.77 |
| ^1Ag | 3 | 0.8157453 | 22.19756 | 179035.406 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6370507 | 17.33503 | 139816.470 | 98.66 |
| ^3Ag | 2 | 0.7416401 | 20.18105 | 162771.177 | 99.01 |
| ^3Ag | 3 | 0.7988355 | 21.73742 | 175324.119 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5448706 | 14.82668 | 119585.278 | 94.11 |
| ^1B3u | 2 | 0.7503583 | 20.41829 | 164684.602 | 96.61 |
| ^1B3u | 3 | 0.7572644 | 20.60621 | 166200.328 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4465385 | 12.15093 | 98003.879 | 98.74 |
| ^3B3u | 2 | 0.7185231 | 19.55201 | 157697.600 | 98.96 |
| ^3B3u | 3 | 0.7555192 | 20.55872 | 165817.306 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5448706 | 14.82668 | 119585.278 | 94.11 |
| ^1B2u | 2 | 0.7503583 | 20.41829 | 164684.602 | 96.61 |
| ^1B2u | 3 | 0.7572644 | 20.60621 | 166200.328 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4465385 | 12.15093 | 98003.879 | 98.74 |
| ^3B2u | 2 | 0.7185231 | 19.55201 | 157697.600 | 98.96 |
| ^3B2u | 3 | 0.7555192 | 20.55872 | 165817.306 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8330993 | 22.66979 | 182844.162 | 97.11 |
| ^1B1g | 2 | 0.8373822 | 22.78633 | 183784.157 | 97.30 |
| ^1B1g | 3 | 1.2102502 | 32.93258 | 265619.218 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8195052 | 22.29987 | 179860.595 | 99.23 |
| ^3B1g | 2 | 0.8382560 | 22.81010 | 183975.914 | 99.13 |
| ^3B1g | 3 | 1.2002558 | 32.66062 | 263425.702 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4731775 | 12.87581 | 103850.455 | 97.88 |
| ^1B1u | 2 | 0.6430261 | 17.49763 | 141127.922 | 97.16 |
| ^1B1u | 3 | 0.7081865 | 19.27073 | 155428.970 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3765558 | 10.24661 | 82644.449 | 99.53 |
| ^3B1u | 2 | 0.4177259 | 11.36690 | 91680.231 | 99.50 |
| ^3B1u | 3 | 0.6715425 | 18.27360 | 147386.541 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4041347 | 10.99707 | 88697.322 | 95.70 |
| ^1B2g | 2 | 0.8087792 | 22.00800 | 177506.526 | 96.54 |
| ^1B2g | 3 | 0.8475068 | 23.06183 | 186006.233 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3529883 | 9.60530 | 77471.973 | 98.94 |
| ^3B2g | 2 | 0.7926378 | 21.56877 | 173963.890 | 98.94 |
| ^3B2g | 3 | 0.8396977 | 22.84934 | 184292.346 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4041347 | 10.99707 | 88697.322 | 95.70 |
| ^1B3g | 2 | 0.8087792 | 22.00800 | 177506.526 | 96.54 |
| ^1B3g | 3 | 0.8475068 | 23.06183 | 186006.233 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3529883 | 9.60530 | 77471.973 | 98.94 |
| ^3B3g | 2 | 0.7926378 | 21.56877 | 173963.890 | 98.94 |
| ^3B3g | 3 | 0.8396977 | 22.84934 | 184292.346 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4550617 | 12.38286 | 99874.488 | 98.21 |
| ^1Au | 2 | 0.4731774 | 12.87581 | 103850.433 | 97.88 |
| ^1Au | 3 | 1.0268857 | 27.94298 | 225375.359 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4177263 | 11.36691 | 91680.322 | 99.50 |
| ^3Au | 2 | 0.4541174 | 12.35716 | 99667.240 | 99.34 |
| ^3Au | 3 | 1.0136098 | 27.58172 | 222461.624 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6750189500
2 ^1Ag -108.5748086135
3 ^1Ag -108.5473862388
1 ^3Ag -108.7260808601
2 ^3Ag -108.6214915168
3 ^3Ag -108.5642961065
1 ^1B3u -108.8182609533
2 ^1B3u -108.6127733135
3 ^1B3u -108.6058671574
1 ^3B3u -108.9165930430
2 ^3B3u -108.6446084356
3 ^3B3u -108.6076123338
1 ^1B2u -108.8182609533
2 ^1B2u -108.6127733135
3 ^1B2u -108.6058671574
1 ^3B2u -108.9165930430
2 ^3B2u -108.6446084356
3 ^3B2u -108.6076123338
1 ^1B1g -108.5300322693
2 ^1B1g -108.5257493376
3 ^1B1g -108.1528813577
1 ^3B1g -108.5436263997
2 ^3B1g -108.5248756256
3 ^3B1g -108.1628757537
1 ^1B1u -108.8899540848
2 ^1B1u -108.7201054463
3 ^1B1u -108.6549450764
1 ^3B1u -108.9865757580
2 ^3B1u -108.9454057042
3 ^3B1u -108.6915890804
1 ^1B2g -108.9589968411
2 ^1B2g -108.5543523300
3 ^1B2g -108.5156248131
1 ^3B2g -109.0101432923
2 ^3B2g -108.5704937660
3 ^3B2g -108.5234338587
1 ^1B3g -108.9589968411
2 ^1B3g -108.5543523300
3 ^1B3g -108.5156248131
1 ^3B3g -109.0101432923
2 ^3B3g -108.5704937660
3 ^3B3g -108.5234338587
1 ^1Au -108.9080699243
2 ^1Au -108.8899541840
3 ^1Au -108.3362458770
1 ^3Au -108.9454052905
2 ^3Au -108.9090142144
3 ^3Au -108.3495218266
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3631315777
Total CCSD energy: -109.3632071448
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6910279 | 18.80383 | 151663.089 | 94.04 |
| ^1Ag | 2 | 0.7804530 | 21.23721 | 171289.632 | 94.15 |
| ^1Ag | 3 | 0.8299345 | 22.58367 | 182149.572 | 90.78 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6383557 | 17.37054 | 140102.879 | 98.61 |
| ^3Ag | 2 | 0.7390944 | 20.11178 | 162212.464 | 98.69 |
| ^3Ag | 3 | 0.7906935 | 21.51587 | 173537.172 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5344510 | 14.54315 | 117298.430 | 89.66 |
| ^1B3u | 2 | 0.7438795 | 20.24199 | 163262.682 | 96.01 |
| ^1B3u | 3 | 0.7550761 | 20.54667 | 165720.043 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4421388 | 12.03121 | 97038.256 | 98.37 |
| ^3B3u | 2 | 0.7141403 | 19.43275 | 156735.686 | 98.89 |
| ^3B3u | 3 | 0.7481754 | 20.35889 | 164205.529 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5344510 | 14.54315 | 117298.430 | 89.66 |
| ^1B2u | 2 | 0.7438795 | 20.24199 | 163262.682 | 96.01 |
| ^1B2u | 3 | 0.7550761 | 20.54667 | 165720.043 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4421388 | 12.03121 | 97038.256 | 98.37 |
| ^3B2u | 2 | 0.7141403 | 19.43275 | 156735.686 | 98.89 |
| ^3B2u | 3 | 0.7481754 | 20.35889 | 164205.529 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8180319 | 22.25978 | 179537.252 | 94.51 |
| ^1B1g | 2 | 0.8233102 | 22.40341 | 180695.692 | 95.29 |
| ^1B1g | 3 | 0.9042449 | 24.60575 | 198458.805 | 1.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8066844 | 21.95100 | 177046.750 | 98.71 |
| ^3B1g | 2 | 0.8232363 | 22.40140 | 180679.471 | 98.44 |
| ^3B1g | 3 | 0.9318793 | 25.35773 | 204523.872 | 1.68 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4615726 | 12.56003 | 101303.486 | 96.59 |
| ^1B1u | 2 | 0.6406058 | 17.43177 | 140596.730 | 96.05 |
| ^1B1u | 3 | 0.7152406 | 19.46269 | 156977.161 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3631075 | 9.88066 | 79692.876 | 99.43 |
| ^3B1u | 2 | 0.4077657 | 11.09587 | 89494.227 | 99.39 |
| ^3B1u | 3 | 0.6718035 | 18.28070 | 147443.834 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4025329 | 10.95348 | 88345.765 | 94.37 |
| ^1B2g | 2 | 0.8000074 | 21.76931 | 175581.320 | 95.11 |
| ^1B2g | 3 | 0.8466746 | 23.03919 | 185823.599 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3505038 | 9.53769 | 76926.693 | 98.79 |
| ^3B2g | 2 | 0.7854132 | 21.37218 | 172378.269 | 98.67 |
| ^3B2g | 3 | 0.8328719 | 22.66360 | 182794.248 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4025329 | 10.95348 | 88345.765 | 94.37 |
| ^1B3g | 2 | 0.8000074 | 21.76931 | 175581.320 | 95.11 |
| ^1B3g | 3 | 0.8466746 | 23.03919 | 185823.599 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3505038 | 9.53769 | 76926.693 | 98.79 |
| ^3B3g | 2 | 0.7854132 | 21.37218 | 172378.269 | 98.67 |
| ^3B3g | 3 | 0.8328719 | 22.66360 | 182794.248 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4468745 | 12.16007 | 98077.607 | 97.61 |
| ^1Au | 2 | 0.4615727 | 12.56003 | 101303.508 | 96.59 |
| ^1Au | 3 | 1.0093488 | 27.46578 | 221526.460 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4077661 | 11.09588 | 89494.313 | 99.39 |
| ^3Au | 2 | 0.4411995 | 12.00565 | 96832.094 | 99.02 |
| ^3Au | 3 | 0.9361585 | 25.47417 | 205463.038 | 5.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6721792577
2 ^1Ag -108.5827541472
3 ^1Ag -108.5332726204
1 ^3Ag -108.7248514510
2 ^3Ag -108.6241127698
3 ^3Ag -108.5725136052
1 ^1B3u -108.8287561668
2 ^1B3u -108.6193276241
3 ^1B3u -108.6081310630
1 ^3B3u -108.9210683158
2 ^3B3u -108.6490668049
3 ^3B3u -108.6150316953
1 ^1B2u -108.8287561668
2 ^1B2u -108.6193276241
3 ^1B2u -108.6081310630
1 ^3B2u -108.9210683158
2 ^3B2u -108.6490668049
3 ^3B2u -108.6150316953
1 ^1B1g -108.5451752262
2 ^1B1g -108.5398969868
3 ^1B1g -108.4589622857
1 ^3B1g -108.5565227906
2 ^3B1g -108.5399708921
3 ^3B1g -108.4313278098
1 ^1B1u -108.9016344963
2 ^1B1u -108.7226013010
3 ^1B1u -108.6479665660
1 ^3B1u -109.0000996803
2 ^3B1u -108.9554414397
3 ^3B1u -108.6914036007
1 ^1B2g -108.9606742153
2 ^1B2g -108.5631997799
3 ^1B2g -108.5165325211
1 ^3B2g -109.0127033399
2 ^3B2g -108.5777939540
3 ^3B2g -108.5303352613
1 ^1B3g -108.9606742153
2 ^1B3g -108.5631997799
3 ^1B3g -108.5165325211
1 ^3B3g -109.0127033399
2 ^3B3g -108.5777939540
3 ^3B3g -108.5303352613
1 ^1Au -108.9163326822
2 ^1Au -108.9016343952
3 ^1Au -108.3538583152
1 ^3Au -108.9554410490
2 ^3Au -108.9220076577
3 ^3Au -108.4270486513
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3632071448
Total CC3 energy: -109.3797891877
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6868226 | 18.68939 | 150740.137 | 92.07 |
| ^1Ag | 2 | 0.7746611 | 21.07960 | 170018.465 | 90.66 |
| ^1Ag | 3 | 0.8128918 | 22.11991 | 178409.136 | 54.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6349149 | 17.27691 | 139347.721 | 98.24 |
| ^3Ag | 2 | 0.7360887 | 20.02999 | 161552.796 | 98.33 |
| ^3Ag | 3 | 0.7845975 | 21.34999 | 172199.256 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5289858 | 14.39444 | 116098.956 | 85.16 |
| ^1B3u | 2 | 0.7359178 | 20.02534 | 161515.283 | 95.02 |
| ^1B3u | 3 | 0.7503170 | 20.41716 | 164675.550 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4411488 | 12.00427 | 96820.977 | 97.84 |
| ^3B3u | 2 | 0.7084520 | 19.27796 | 155487.239 | 98.58 |
| ^3B3u | 3 | 0.7411931 | 20.16889 | 162673.087 | 95.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5289858 | 14.39444 | 116098.956 | 85.16 |
| ^1B2u | 2 | 0.7359178 | 20.02534 | 161515.283 | 95.02 |
| ^1B2u | 3 | 0.7503170 | 20.41716 | 164675.550 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4411488 | 12.00427 | 96820.977 | 97.84 |
| ^3B2u | 2 | 0.7084520 | 19.27796 | 155487.239 | 98.58 |
| ^3B2u | 3 | 0.7411931 | 20.16889 | 162673.087 | 95.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7954722 | 21.64590 | 174585.971 | 1.51 |
| ^1B1g | 2 | 0.8102604 | 22.04831 | 177831.593 | 91.65 |
| ^1B1g | 3 | 0.8152675 | 22.18456 | 178930.532 | 93.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7690515 | 20.92696 | 168787.291 | 0.06 |
| ^3B1g | 2 | 0.7988026 | 21.73652 | 175316.901 | 97.42 |
| ^3B1g | 3 | 0.8149255 | 22.17525 | 178855.470 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4570622 | 12.43729 | 100313.555 | 96.07 |
| ^1B1u | 2 | 0.6251699 | 17.01174 | 137208.926 | 95.44 |
| ^1B1u | 3 | 0.7099890 | 19.31978 | 155824.576 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3633236 | 9.88654 | 79740.306 | 99.37 |
| ^3B1u | 2 | 0.4065491 | 11.06276 | 89227.207 | 99.33 |
| ^3B1u | 3 | 0.6676084 | 18.16655 | 146523.109 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4006553 | 10.90238 | 87933.670 | 92.98 |
| ^1B2g | 2 | 0.7910316 | 21.52506 | 173611.365 | 93.67 |
| ^1B2g | 3 | 0.8426877 | 22.93070 | 184948.566 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3489625 | 9.49575 | 76588.405 | 98.53 |
| ^3B2g | 2 | 0.7777063 | 21.16247 | 170686.805 | 98.21 |
| ^3B2g | 3 | 0.8277256 | 22.52356 | 181664.764 | 95.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4006553 | 10.90238 | 87933.670 | 92.98 |
| ^1B3g | 2 | 0.7910316 | 21.52506 | 173611.365 | 93.67 |
| ^1B3g | 3 | 0.8426877 | 22.93070 | 184948.566 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3489625 | 9.49575 | 76588.405 | 98.53 |
| ^3B3g | 2 | 0.7777063 | 21.16247 | 170686.805 | 98.21 |
| ^3B3g | 3 | 0.8277256 | 22.52356 | 181664.764 | 95.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4437146 | 12.07409 | 97384.093 | 97.45 |
| ^1Au | 2 | 0.4570627 | 12.43731 | 100313.675 | 96.07 |
| ^1Au | 3 | 0.9974910 | 27.14311 | 218923.962 | 87.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4065387 | 11.06248 | 89224.937 | 99.33 |
| ^3Au | 2 | 0.4366308 | 11.88133 | 95829.375 | 98.84 |
| ^3Au | 3 | 0.8348741 | 22.71808 | 183233.689 | 2.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6929665814
2 ^1Ag -108.6051280553
3 ^1Ag -108.5668973437
1 ^3Ag -108.7448742488
2 ^3Ag -108.6437004792
3 ^3Ag -108.5951916414
1 ^1B3u -108.8508034150
2 ^1B3u -108.6438714038
3 ^1B3u -108.6294721683
1 ^3B3u -108.9386403541
2 ^3B3u -108.6713371935
3 ^3B3u -108.6385960608
1 ^1B2u -108.8508034150
2 ^1B2u -108.6438714038
3 ^1B2u -108.6294721683
1 ^3B2u -108.9386403541
2 ^3B2u -108.6713371935
3 ^3B2u -108.6385960608
1 ^1B1g -108.5843169660
2 ^1B1g -108.5695288220
3 ^1B1g -108.5645216910
1 ^3B1g -108.6107376979
2 ^3B1g -108.5809866038
3 ^3B1g -108.5648636969
1 ^1B1u -108.9227269952
2 ^1B1u -108.7546193147
3 ^1B1u -108.6698001742
1 ^3B1u -109.0164656171
2 ^3B1u -108.9732401174
3 ^3B1u -108.7121807757
1 ^1B2g -108.9791339046
2 ^1B2g -108.5887575999
3 ^1B2g -108.5371015104
1 ^3B2g -109.0308267335
2 ^3B2g -108.6020828742
3 ^3B2g -108.5520636115
1 ^1B3g -108.9791339046
2 ^1B3g -108.5887575999
3 ^1B3g -108.5371015104
1 ^3B3g -109.0308267335
2 ^3B3g -108.6020828742
3 ^3B3g -108.5520636115
1 ^1Au -108.9360746067
2 ^1Au -108.9227264502
3 ^1Au -108.3822982144
1 ^3Au -108.9732504565
2 ^3Au -108.9431584219
3 ^3Au -108.5449150637
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9183.465 2689.254
Date and time (Linux) : Wed Oct 9 09:17:41 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 33 minutes 4 seconds
Total wall time used in DALTON: 44 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 09:17:41 2019
Host name : nazare089.cluster
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