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BSE-PES/Data/diatomics/N2/TZ/n2_n2-23.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 08:33:23 2019
Host name : nazare087.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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.15000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 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: 0.12 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
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:23 2019
Host name : nazare087.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 -108.670890545 2.47D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011495
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.919761859 4.48D-01 -2.49D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.004024
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.928662223 9.33D-02 -8.90D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008179
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.929372757 2.00D-02 -7.11D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007479
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.929412434 3.32D-03 -3.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007642
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.929413625 3.18D-04 -1.19D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007622
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.929413632 2.44D-05 -7.37D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007625
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.929413632 3.19D-06 -5.27D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007625
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.929413632 4.29D-07 -9.95D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.929413632237 4.29D-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 -15.72215769 -1.38712129 -0.62065111 0.39447118 0.55656753
1.05629844 1.62303189 2.00643070 2.93722438 3.80376570
4.38601419 4.75240057 5.66504862 6.69309652 8.55455611
11.55903841
2 B3u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
4.01573183 5.24942846 5.46209595
3 B2u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
4.01573183 5.24942846 5.46209595
4 B1g 1.05629844 3.80376570 4.75240057
5 B1u -15.72023330 -0.81550113 0.39509449 0.68494048 0.89957353
1.46750171 1.81198599 2.10140071 4.52827947 4.60411554
4.84886767 5.08617595 6.24399118 9.78476283 11.98707846
15.41964932
6 B2g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
4.94417623 5.93510032 6.40892141
7 B3g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
4.94417623 5.93510032 6.40892141
8 Au 1.46750171 4.84886767 5.08617595
E(LUMO) : 0.10536563 au (symmetry 7)
- E(HOMO) : -0.56675445 au (symmetry 2)
------------------------------------------
gap : 0.67212008 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.168 0.034
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.929413632237
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.233761458324
@ Final gradient norm: 0.000000428633
Date and time (Linux) : Wed Oct 9 08:33:23 2019
Host name : nazare087.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 0.7045 -0.0180 0.0085 0.0312 0.0429 -0.0000 -0.2732
2 N :s -0.0090 0.6084 0.2604 -0.1902 0.1173 -0.0000 -1.4299
3 N :s 0.0033 0.0010 -0.0122 -0.5621 0.0367 -0.0000 0.8048
4 N :s 0.0002 -0.1130 0.1770 2.2184 0.0722 0.0000 -1.3580
5 N :pz -0.0048 -0.2871 0.6891 -0.1423 -0.0268 0.0000 0.2272
6 N :pz 0.0035 0.0394 -0.0447 -0.0643 -0.9245 -0.0000 -0.7626
7 N :pz 0.0015 0.0738 -0.0728 -0.0284 1.2359 -0.0000 0.6802
8 N :dxx 0.0006 -0.0025 0.0019 -0.0606 -0.0070 0.0048 0.1050
9 N :dyy 0.0006 -0.0025 0.0019 -0.0606 -0.0070 -0.0048 0.1050
10 N :dzz 0.0010 0.0112 -0.0119 -0.0703 0.0276 0.0000 0.1119
11 N :dxx 0.0014 -0.0046 -0.0048 -0.4149 0.0402 -0.3129 0.8642
12 N :dyy 0.0014 -0.0046 -0.0048 -0.4149 0.0402 0.3129 0.8642
13 N :dzz 0.0012 0.0112 -0.0202 -0.4405 0.0102 0.0000 0.2456
14 N :fxxz -0.0002 0.0002 -0.0004 -0.0046 0.0613 0.0042 0.0377
15 N :fyyz -0.0002 0.0002 -0.0004 -0.0046 0.0613 -0.0042 0.0377
16 N :fzzz -0.0001 -0.0036 0.0029 0.0066 0.0629 0.0000 0.0459
Orbital 8 9 10 11 12 13
1 N :s 0.5362 -0.1436 -0.0000 0.1523 -0.0000 -0.1703
2 N :s 2.4670 -0.6194 -0.0000 0.7185 -0.0000 -0.6148
3 N :s -0.4468 -0.0719 0.0000 -0.3401 0.0000 0.1963
4 N :s -0.0565 0.4248 0.0000 0.2655 -0.0000 0.1378
5 N :pz 0.8436 2.7204 -0.0000 -0.7980 0.0000 -0.2482
6 N :pz -1.6063 -3.9995 0.0000 0.7639 -0.0000 3.8208
7 N :pz 0.4247 -0.4236 0.0000 -0.0694 0.0000 -0.6016
8 N :dxx -0.0772 0.0148 0.0474 0.1379 -0.4090 0.1200
9 N :dyy -0.0772 0.0148 -0.0474 0.1379 0.4090 0.1200
10 N :dzz -0.0607 0.0039 -0.0000 -0.4758 0.0000 -0.2126
11 N :dxx -0.2402 -0.0775 -0.0715 -0.3593 0.1797 -0.0296
12 N :dyy -0.2402 -0.0775 0.0715 -0.3593 -0.1797 -0.0296
13 N :dzz -0.8651 0.2359 -0.0000 0.1117 0.0000 0.2204
14 N :fxxz 0.0958 0.1994 -0.3158 -0.0841 -0.0352 -0.5071
15 N :fyyz 0.0958 0.1994 0.3158 -0.0841 0.0352 -0.5071
16 N :fzzz 0.0949 0.3383 0.0000 0.0361 -0.0000 -0.6288
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
2 N :px -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
3 N :px -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
4 N :dxz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
5 N :dxz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
6 N :fxxx 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
7 N :fxyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
8 N :fxzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
Orbital 8
1 N :px -0.8666
2 N :px 4.7352
3 N :px -0.2091
4 N :dxz 0.0237
5 N :dxz 0.0172
6 N :fxxx -0.7085
7 N :fxyy -0.7085
8 N :fxzz -0.5690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
2 N :py -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
3 N :py -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
4 N :dyz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
5 N :dyz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
6 N :fxxy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
7 N :fyyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
8 N :fyzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
Orbital 8
1 N :py -0.8666
2 N :py 4.7352
3 N :py -0.2091
4 N :dyz 0.0237
5 N :dyz 0.0172
6 N :fxxy -0.7085
7 N :fyyy -0.7085
8 N :fyzz -0.5690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0096 -0.0948 0.8179
2 N :dxy 0.6259 0.1430 -0.3595
3 N :fxyz -0.0083 0.6315 0.0704
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7037 0.0027 -0.0226 0.0428 -0.0393 0.0000 -0.0903
2 N :s -0.0128 0.6742 -0.4220 0.1008 -0.5609 0.0000 -0.6909
3 N :s 0.0036 0.0099 -0.1581 0.7944 -0.6399 0.0000 1.0994
4 N :s -0.0023 0.0176 -2.8800 -8.4340 10.1530 -0.0000 -1.5549
5 N :pz -0.0047 0.2944 0.1005 0.4973 0.7107 0.0000 -0.7937
6 N :pz 0.0081 -0.0275 0.0856 0.2726 -0.3749 -0.0000 -0.8517
7 N :pz 0.0031 -0.0291 2.4956 2.4652 -4.4055 0.0000 -0.3104
8 N :dxx 0.0008 0.0022 -0.0241 0.0743 -0.0648 -0.0085 0.1238
9 N :dyy 0.0008 0.0022 -0.0241 0.0743 -0.0648 0.0085 0.1238
10 N :dzz 0.0010 -0.0010 -0.0076 0.0757 -0.0357 -0.0000 0.1079
11 N :dxx 0.0016 0.0058 -0.0714 0.6016 -0.6122 0.4240 0.6982
12 N :dyy 0.0016 0.0058 -0.0714 0.6016 -0.6122 -0.4240 0.6982
13 N :dzz 0.0004 0.0014 -0.3061 0.5488 0.0299 0.0000 1.6272
14 N :fxxz -0.0003 0.0012 0.0082 -0.0198 0.0162 0.0021 -0.0156
15 N :fyyz -0.0003 0.0012 0.0082 -0.0198 0.0162 -0.0021 -0.0156
16 N :fzzz -0.0004 0.0010 0.0257 0.0077 -0.0536 0.0000 -0.0547
Orbital 8 9 10 11 12
1 N :s -0.3879 0.0059 0.0358 0.0000 -0.0000
2 N :s -2.0101 0.2341 0.2903 0.0000 -0.0000
3 N :s 0.8957 0.8221 -0.0468 -0.0000 0.0000
4 N :s -7.9750 1.1686 1.9660 0.0000 -0.0000
5 N :pz 0.6747 2.0191 -1.1633 -0.0000 0.0000
6 N :pz 0.0910 -3.2944 1.8552 0.0000 -0.0000
7 N :pz 2.8860 -1.7685 -0.6022 -0.0000 0.0000
8 N :dxx 0.1010 0.1581 0.0992 0.4011 -0.1260
9 N :dyy 0.1010 0.1581 0.0992 -0.4011 0.1260
10 N :dzz 0.1011 -0.0240 -0.0704 0.0000 0.0000
11 N :dxx 1.0945 0.1832 -0.2832 -0.2139 0.1880
12 N :dyy 1.0945 0.1832 -0.2832 0.2139 -0.1880
13 N :dzz 0.0319 1.3937 0.2099 -0.0000 0.0000
14 N :fxxz 0.0330 -0.1205 0.0802 -0.1076 -0.4140
15 N :fyyz 0.0330 -0.1205 0.0802 0.1076 0.4140
16 N :fzzz 0.0617 -0.1433 -0.4577 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
2 N :px -0.1156 -1.0261 0.3049 5.1964 0.0000 -0.2652 6.0472
3 N :px 0.3838 1.5972 -0.7239 0.3313 0.0000 0.6332 -0.2556
4 N :dxz 0.0100 0.0146 -0.0355 0.0010 -0.0000 0.7519 0.3155
5 N :dxz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
6 N :fxxx 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
7 N :fxyy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
8 N :fxzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
Orbital 8
1 N :px 1.3990
2 N :px -3.6289
3 N :px -0.3977
4 N :dxz 0.3034
5 N :dxz 1.1243
6 N :fxxx 0.4371
7 N :fxyy 0.4371
8 N :fxzz -0.4725
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
2 N :py -0.1156 -1.0261 0.3049 5.1964 -0.0000 -0.2652 6.0472
3 N :py 0.3838 1.5972 -0.7239 0.3313 -0.0000 0.6332 -0.2556
4 N :dyz 0.0100 0.0146 -0.0355 0.0010 0.0000 0.7519 0.3155
5 N :dyz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
6 N :fxxy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
7 N :fyyy 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
8 N :fyzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
Orbital 8
1 N :py 1.3990
2 N :py -3.6289
3 N :py -0.3977
4 N :dyz 0.3034
5 N :dyz 1.1243
6 N :fxxy 0.4371
7 N :fyyy 0.4371
8 N :fyzz -0.4725
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0170 -0.8022 0.2519
2 N :dxy 0.8481 0.4278 -0.3760
3 N :fxyz 0.0042 0.2151 0.8280
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 08:33:23 2019
Host name : nazare087.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 : -109.3711933358022605
Iter. 1: Coupled cluster CC2 energy : -109.3706744012626615
Iter. 2: Coupled cluster CC2 energy : -109.3808281724398057
Iter. 3: Coupled cluster CC2 energy : -109.3828412438807192
Iter. 4: Coupled cluster CC2 energy : -109.3827555203307753
Iter. 5: Coupled cluster CC2 energy : -109.3827582482172573
Iter. 6: Coupled cluster CC2 energy : -109.3827624302135888
Iter. 7: Coupled cluster CC2 energy : -109.3827624807332910
Iter. 8: Coupled cluster CC2 energy : -109.3827623703992202
Iter. 9: Coupled cluster CC2 energy : -109.3827623313250541
Iter. 10: Coupled cluster CC2 energy : -109.3827623359552348
CC2 energy converged to within 0.10D-07 is -109.382762335955
Final 2-norm of the CC vector function: 2.44705937D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total MP2 energy: -109.3711933358
Total CC2 energy: -109.3827623360
+--------------------------------------------+
! 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. 47
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6538888647 17.7932211291
2 0.7849300262 21.3590325220
3 0.7941736253 21.6105636476
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.728873471214087
@@ 1 2 -108.597832309712572
@@ 1 3 -108.588588710650569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0468 %
Double Excitation Contribution : 5.9532 %
||T1||/||T2|| : 3.9746
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 | | 0.960388 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.109578 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.109578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2287 %
Double Excitation Contribution : 4.7713 %
||T1||/||T2|| : 4.4675
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 | | 0.565926 |
| 2 2 | 1 1 | 40 | | -0.420010 |
| 3 3 | 1 1 | 47 | | -0.420010 |
| 5 5 | 1 2 | 68 | | 0.521381 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.045497 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.045497 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | 0.046178 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.049972 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.044092 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.046178 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.044092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3578 %
Double Excitation Contribution : 9.6422 %
||T1||/||T2|| : 3.0612
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 | | -0.612765 |
| 5 5 | 1 2 | 68 | | 0.714530 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.140400 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.140400 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.093631 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.093631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.190113
Printed all double excitations greater than 0.062104
--------------------------
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. 47
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6154345946 16.7468272091
2 0.7435434831 20.2328473941
3 0.7738228131 21.0567898779
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.767327741379276
@@ 1 2 -108.639218852904932
@@ 1 3 -108.608939522846711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1387 %
Double Excitation Contribution (+/-): 0.6580 % / 1.2033 %
||T1||/||T2|| : 7.2612
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 | | 0.969945 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.038417 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.038417 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.028232 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.051154 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.051154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6632 %
Double Excitation Contribution (+/-): 0.5108 % / 0.8260 %
||T1||/||T2|| : 8.5909
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 | | -0.473445 |
| 2 2 | 1 1 | 40 | | -0.409254 |
| 3 3 | 1 1 | 47 | | -0.409254 |
| 5 5 | 1 2 | 68 | | -0.622484 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.033453 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.033453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.4967 % / 0.8156 %
||T1||/||T2|| : 8.6719
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 | | -0.674248 |
| 2 2 | 1 1 | 40 | | 0.495586 |
| 3 3 | 1 1 | 47 | | 0.495586 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.026586 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.026586 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.026102 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.030418 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.030418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
*******************************************************************************
--------------------------
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. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4936387283 13.4325930959
2 0.6887874139 18.7428589578
3 0.7561036283 20.5746263328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.889123607685150
@@ 2 2 -108.693974922084635
@@ 2 3 -108.626658707632743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4653 %
Double Excitation Contribution : 9.5347 %
||T1||/||T2|| : 3.0803
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 | | 0.937836 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.177345 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.142640 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.076393 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | 0.062661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190226
Printed all double excitations greater than 0.061757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7832 %
Double Excitation Contribution : 3.2168 %
||T1||/||T2|| : 5.4851
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 | | 0.980693 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068922 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048888 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.037989 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.041070 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.044825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0021 %
Double Excitation Contribution : 5.9979 %
||T1||/||T2|| : 3.9589
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 | | -0.963733 |
+-----------------------------------------------------------------------------+
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.066923 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.056093 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099697 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099085 |
| 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | -0.051264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048981
*******************************************************************************
--------------------------
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. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4030948211 10.9687680491
2 0.6628349895 18.0366575662
3 0.7482677033 20.3613999655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.979667514887268
@@ 2 2 -108.719927346487822
@@ 2 3 -108.634494632689808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0178 %
Double Excitation Contribution (+/-): 0.5097 % / 1.4725 %
||T1||/||T2|| : 7.0320
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 | | 0.974435 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.047624 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.047365 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.063469 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | -0.029014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.3002 % / 0.6521 %
||T1||/||T2|| : 10.1984
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 | | 0.970521 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019566 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023566 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.019690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8717 %
Double Excitation Contribution (+/-): 0.6374 % / 1.4909 %
||T1||/||T2|| : 6.7812
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 | | -0.968104 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.035332 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.037181 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.032835 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048114 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029178
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4936387283 13.4325930959
2 0.6887874139 18.7428589578
3 0.7561036283 20.5746263328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.889123607685136
@@ 3 2 -108.693974922084635
@@ 3 3 -108.626658707632714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4653 %
Double Excitation Contribution : 9.5347 %
||T1||/||T2|| : 3.0803
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 | | 0.937836 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.076393 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.142640 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.177345 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | 0.062661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190226
Printed all double excitations greater than 0.061757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7832 %
Double Excitation Contribution : 3.2168 %
||T1||/||T2|| : 5.4851
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 | | 0.980693 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048888 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068922 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.037989 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.041070 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.044825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196757
Printed all double excitations greater than 0.035871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0021 %
Double Excitation Contribution : 5.9979 %
||T1||/||T2|| : 3.9589
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 | | -0.963733 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.056093 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.066923 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.099085 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.099697 |
| 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | -0.051264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048981
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4030948211 10.9687680491
2 0.6628349895 18.0366575662
3 0.7482677033 20.3613999655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.979667514887268
@@ 3 2 -108.719927346487822
@@ 3 3 -108.634494632689766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0178 %
Double Excitation Contribution (+/-): 0.5097 % / 1.4725 %
||T1||/||T2|| : 7.0320
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 | | 0.974435 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.063469 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.047624 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | -0.029014 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.047365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0477 %
Double Excitation Contribution (+/-): 0.3002 % / 0.6521 %
||T1||/||T2|| : 10.1984
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 | | 0.970521 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023566 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019566 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.019690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8717 %
Double Excitation Contribution (+/-): 0.6374 % / 1.4909 %
||T1||/||T2|| : 6.7812
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 | | -0.968104 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.035332 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.037181 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.032835 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048946 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029178
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7949614368 21.6320010875
2 0.8001516087 21.7732328496
3 1.2066526871 32.8346898761
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.587800899203714
@@ 4 2 -108.582610727288596
@@ 4 3 -108.176109648876292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2933 %
Double Excitation Contribution : 4.7067 %
||T1||/||T2|| : 4.4996
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 | | 0.688893 |
| 3 2 | 1 1 | 10 | | 0.688828 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.054153 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.046681 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.045777 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.055709 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.054159 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.045783 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.055715 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.046687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7542 %
Double Excitation Contribution : 4.2458 %
||T1||/||T2|| : 4.7490
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 | | 0.690601 |
| 3 2 | 1 1 | 10 | | -0.690580 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.046061 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.047026 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.046061 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.050216 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.046063 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.046063 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.050217 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.047027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6558 %
Double Excitation Contribution : 7.3442 %
||T1||/||T2|| : 3.5519
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 | | -0.962050 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.148089 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | 0.060391 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | 0.060391 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | -0.094976 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | -0.094976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054200
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7840905282 21.3361886193
2 0.8004410834 21.7811098577
3 1.2023871047 32.7186174753
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.598671807717224
@@ 4 2 -108.582321252558742
@@ 4 3 -108.180375231248405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8549 %
Double Excitation Contribution (+/-): 0.2133 % / 0.9319 %
||T1||/||T2|| : 9.2913
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 | | 0.701560 |
| 3 2 | 1 1 | 10 | | 0.701542 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.022627 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.025136 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.022629 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.025137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6653 %
Double Excitation Contribution (+/-): 0.2215 % / 1.1132 %
||T1||/||T2|| : 8.5978
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 | | -0.700998 |
| 3 2 | 1 1 | 10 | | 0.701033 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.027658 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.028482 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.027661 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.028482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1795 %
Double Excitation Contribution (+/-): 0.5422 % / 1.2782 %
||T1||/||T2|| : 7.3438
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 | | 0.986196 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.036358 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.036358 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | (-) 8730 | 0.028898 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | (-) 8738 | 0.028898 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.047294 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.047293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026985
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 51
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 0.3368105007 9.1650799397
2 0.5161670295 14.0456193573
3 0.6536001519 17.7853648534
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.045951835284015
@@ 5 2 -108.866595306415988
@@ 5 3 -108.729162184042181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6410 %
Double Excitation Contribution : 2.3590 %
||T1||/||T2|| : 6.4335
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 | | 0.691517 |
| 7 3 | 1 1 | 51 | | -0.691517 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034604 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.034604 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.032090 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.033763 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.032090 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.033763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2081 %
Double Excitation Contribution : 2.7919 %
||T1||/||T2|| : 5.9006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | -0.230317 |
| 6 2 | 1 1 | 43 | | 0.640207 |
| 7 3 | 1 1 | 51 | | 0.640207 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034792 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034792 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.035634 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.035634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3243 %
Double Excitation Contribution : 5.6757 %
||T1||/||T2|| : 4.0766
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 | | 0.951039 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.060830 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | 0.054287 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.100745 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.100745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194241
Printed all double excitations greater than 0.047647
*******************************************************************************
--------------------------
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. 43
Start vector guessed from diagonal
... selected element no. 51
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 0.2325338085 6.3275668048
2 0.2750161319 7.4835696302
3 0.6178371184 16.8122032090
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.150228527458495
@@ 5 2 -109.107746204014688
@@ 5 3 -108.764925217517174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4800 %
Double Excitation Contribution (+/-): 0.1708 % / 0.3493 %
||T1||/||T2|| : 13.8308
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 | | 0.690184 |
| 7 3 | 1 1 | 51 | | 0.690184 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.002967 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004553 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004965 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003333 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003895 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003333 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003895 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004553 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004965 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.002967 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003771 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003771 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010651 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005894 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004002 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003055 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004552 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003128 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012703 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005762 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003992 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004025 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003789 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004545 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003154 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003128 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004025 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003789 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004545 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003242 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006223 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010651 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009144 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003107 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003055 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004684 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003233 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011291 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005894 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004091 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004002 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012703 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005762 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003992 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003154 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004552 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003986 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003684 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003986 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003684 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009209 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003446 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009209 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003446 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004961 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004071 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003139 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.002988 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003390 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003015 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004705 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004961 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.002952 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005877 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004779 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003549 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006765 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003658 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.004173 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005257 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009225 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007937 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002948 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003549 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003785 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009225 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009209 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003446 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009209 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003446 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004071 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003139 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.002988 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003390 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003015 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004705 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004961 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004961 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009225 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.002952 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005877 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004779 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007937 |
| 7 1 1 3 | 7 11 1 1 | 7 35 | (+) 11596 | 0.002948 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009225 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003549 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003549 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006765 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003658 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004173 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005257 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003785 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003128 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003128 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006223 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011291 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004091 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009144 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003107 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004684 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003242 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4498 %
Double Excitation Contribution (+/-): 0.1335 % / 0.4167 %
||T1||/||T2|| : 13.4445
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 | | -0.693317 |
| 7 3 | 1 1 | 51 | | 0.693317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004440 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005200 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | -0.003196 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.004109 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003196 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004109 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004440 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005200 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.003749 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003749 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006721 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013331 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004347 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | 0.003178 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.010921 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003520 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005294 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004381 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003292 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012992 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.005923 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004015 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003829 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004041 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004680 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003286 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003211 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003635 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003893 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003292 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003829 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004041 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004680 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003635 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.009990 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.006721 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.010921 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003389 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003520 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005294 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003211 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003893 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007165 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013331 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004328 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004347 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | -0.003178 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012992 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005923 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004015 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003286 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004381 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003623 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003610 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003623 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003610 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009193 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003461 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.003877 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004247 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003251 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003436 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003039 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.004725 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004646 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006075 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004904 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.003287 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003788 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003481 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003942 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003526 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007581 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003570 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004607 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.005694 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.008900 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003877 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003738 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.003877 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009193 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003461 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004247 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003251 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003436 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003039 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004725 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004646 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003877 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003526 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006075 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003942 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004904 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.003287 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003788 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.008900 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003481 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007581 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003570 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004607 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005694 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003738 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004759 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004671 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003679 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004519 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004775 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004759 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004671 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009990 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007165 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004328 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003389 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003679 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004519 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2006 %
Double Excitation Contribution (+/-): 0.6142 % / 1.1852 %
||T1||/||T2|| : 7.3874
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 | | 0.960936 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.049493 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.049493 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036774 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026828
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970377469 8.0828082552
2 0.7050662776 19.1858293722
3 0.8830548664 24.0291452477
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.085724589075156
@@ 6 2 -108.677696058392726
@@ 6 3 -108.499707469568591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8864 %
Double Excitation Contribution : 5.1136 %
||T1||/||T2|| : 4.3076
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 | | 0.961983 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057002 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.120054 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6602 %
Double Excitation Contribution : 3.3398 %
||T1||/||T2|| : 5.3797
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 | | 0.960278 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | -0.047546 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | -0.041710 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.043391 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.040776 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.053000 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.046799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.036550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
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 | | -0.305425 |
| 6 1 | 2 3 | 18 | | 0.888012 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 7 1 1 | 5 28 | 2273 | 0.109512 |
| 5 1 1 2 | 9 12 1 1 | 9 33 | 2697 | 0.108419 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.115419 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.103149 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | -0.061360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060166
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541745915 6.9164424665
2 0.6745900842 18.3565299653
3 0.8542727536 23.2459441196
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.128587744424806
@@ 6 2 -108.708172251757162
@@ 6 3 -108.528489582307373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.4019 % / 0.9213 %
||T1||/||T2|| : 8.6356
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 | | 0.979637 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.036316 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.047702 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1163 %
Double Excitation Contribution (+/-): 0.2391 % / 0.6447 %
||T1||/||T2|| : 10.5903
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 | | 0.932576 |
| 5 2 | 3 1 | 27 | | 0.252002 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.022368 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.021120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.4492 % / 1.1419 %
||T1||/||T2|| : 7.8643
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 | | -0.206427 |
| 5 2 | 2 1 | 26 | | 0.627118 |
| 5 2 | 3 1 | 27 | | 0.252073 |
| 6 1 | 1 2 | 9 | | -0.366901 |
| 6 1 | 2 3 | 18 | | -0.571264 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.025265 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (+) 2273 | -0.028507 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | -0.027196 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.033715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025228
*******************************************************************************
--------------------------
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. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2970377469 8.0828082552
2 0.7050662776 19.1858293722
3 0.8830548664 24.0291452477
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.085724589075156
@@ 7 2 -108.677696058392726
@@ 7 3 -108.499707469568591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8864 %
Double Excitation Contribution : 5.1136 %
||T1||/||T2|| : 4.3076
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 | | 0.961983 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057002 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097825 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.120054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6602 %
Double Excitation Contribution : 3.3398 %
||T1||/||T2|| : 5.3797
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 | | 0.960278 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | -0.041710 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | -0.047546 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.046799 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.040776 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.043391 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.053000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196632
Printed all double excitations greater than 0.036550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9503 %
Double Excitation Contribution : 9.0497 %
||T1||/||T2|| : 3.1702
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 | | -0.305425 |
| 7 1 | 2 3 | 18 | | 0.888012 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 4 1 1 | 5 28 | 2273 | 0.108419 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | 2697 | 0.109512 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.103149 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.115419 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | -0.061360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.190736
Printed all double excitations greater than 0.060166
*******************************************************************************
--------------------------
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. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2541745915 6.9164424665
2 0.6745900842 18.3565299653
3 0.8542727536 23.2459441196
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.128587744424806
@@ 7 2 -108.708172251757162
@@ 7 3 -108.528489582307373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.4019 % / 0.9213 %
||T1||/||T2|| : 8.6356
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 | | 0.979637 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.036185 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.047702 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.036316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1163 %
Double Excitation Contribution (+/-): 0.2391 % / 0.6447 %
||T1||/||T2|| : 10.5903
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 | | 0.932576 |
| 5 3 | 3 1 | 30 | | 0.252002 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.021120 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.022368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.4492 % / 1.1419 %
||T1||/||T2|| : 7.8643
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 | | -0.206427 |
| 5 3 | 2 1 | 29 | | 0.627118 |
| 5 3 | 3 1 | 30 | | 0.252073 |
| 7 1 | 1 2 | 9 | | -0.366901 |
| 7 1 | 2 3 | 18 | | -0.571264 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.033715 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.025265 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (+) 2697 | -0.028507 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | -0.027196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025228
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.3138410838 8.5400503127
2 0.3368103967 9.1650771112
3 0.9388752931 25.5480963259
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.068921252136050
@@ 8 2 -109.045951939231045
@@ 8 3 -108.443887042850875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0300 %
Double Excitation Contribution : 1.9700 %
||T1||/||T2|| : 7.0543
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 | | -0.691147 |
| 7 2 | 1 1 | 10 | | 0.691154 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007479 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007479 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.008851 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.010568 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.008851 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.010567 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.006266 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008361 |
| 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | -0.005692 |
| 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | 0.005692 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011117 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007652 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006386 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.006266 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008360 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009456 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021140 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.019154 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.008002 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007389 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.017440 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023706 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009198 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007389 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009691 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011945 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006779 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006184 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009456 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.017443 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023707 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009198 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007389 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021139 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.019153 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.008002 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007389 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009692 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011117 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007652 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006386 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011945 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006779 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006184 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007326 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007357 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007326 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007356 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019401 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007075 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019401 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007074 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008887 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.005829 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006131 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007003 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006250 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009780 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010269 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010269 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.007035 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.007035 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005888 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.008024 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.008024 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.006516 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.006516 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007136 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.019099 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005888 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007136 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007702 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019099 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019401 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007075 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019401 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007074 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010269 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008887 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.005829 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006131 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007003 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006250 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009780 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010269 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005888 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.008024 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.006516 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005888 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.007035 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.007035 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.008024 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.006516 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.019098 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019098 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007136 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007136 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007701 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009456 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006975 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007389 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009747 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013458 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009163 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.006784 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009691 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014286 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011528 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007390 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007926 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006975 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009456 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007389 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.006785 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011528 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007389 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009163 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014286 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013458 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009691 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007926 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198020
Printed all double excitations greater than 0.005614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6410 %
Double Excitation Contribution : 2.3590 %
||T1||/||T2|| : 6.4336
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 | | 0.691519 |
| 7 2 | 1 1 | 10 | | 0.691516 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032083 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.033762 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032083 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.033762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197627
Printed all double excitations greater than 0.030718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8831 %
Double Excitation Contribution : 5.1169 %
||T1||/||T2|| : 4.3062
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 | | 0.681090 |
| 7 2 | 2 1 | 11 | | 0.681008 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.057734 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.068768 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.068760 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.057742 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.051490 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.051496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045241
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.2750160414 7.4835671658
2 0.3119572222 8.4887878299
3 0.9300991381 25.3092849989
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.107746294580267
@@ 8 2 -109.070805113771740
@@ 8 3 -108.452663197904116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4498 %
Double Excitation Contribution (+/-): 0.1335 % / 0.4167 %
||T1||/||T2|| : 13.4447
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 | | 0.693321 |
| 7 2 | 1 1 | 10 | | 0.693314 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003749 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003748 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004440 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.005200 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004440 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.005200 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | 0.003196 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004109 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005790 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003622 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003179 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | 0.003196 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004109 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003293 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008953 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008817 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004017 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010761 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010436 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004347 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004232 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003184 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003293 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009989 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010760 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007164 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010436 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004328 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004347 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008954 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008817 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004016 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005790 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003389 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003622 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003179 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004232 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003184 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003623 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003610 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003623 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003610 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009193 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003462 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003877 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004246 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003251 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003436 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003039 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004725 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004647 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003526 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007581 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.006074 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004904 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003877 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.003942 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.003287 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.003569 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.004607 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.005694 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004519 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003788 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003481 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003738 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008900 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003877 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009193 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003462 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004647 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004247 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003251 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003436 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003039 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004725 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.006074 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.003942 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004904 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.003287 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003526 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003788 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003877 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004519 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008900 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003481 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007581 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003569 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.004606 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005694 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003738 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004759 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004671 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003396 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003680 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004041 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004680 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004919 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004381 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004936 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004774 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006900 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004012 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003829 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009990 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007165 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003396 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004328 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004759 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004671 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003680 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004937 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004012 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004381 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006900 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003389 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004919 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004774 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003829 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004041 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2714 %
Double Excitation Contribution (+/-): 0.1639 % / 0.5647 %
||T1||/||T2|| : 11.6726
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 | | 0.695441 |
| 7 2 | 1 1 | 10 | | -0.695410 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003764 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003764 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.004455 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005314 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004455 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.005314 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004204 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007602 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003856 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003685 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004204 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.005000 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004754 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.006962 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.010248 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.004314 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012458 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.011301 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004353 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004729 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004872 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.004002 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.005000 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004754 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010322 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.012459 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.008413 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.011301 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004656 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.004353 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006961 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.010248 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004314 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004729 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004872 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.007601 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003772 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.003856 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003685 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004002 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003686 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003700 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003686 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003700 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004083 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004083 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015673 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.008934 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.016833 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004474 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004131 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003451 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003521 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004918 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007782 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006187 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.004947 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004068 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.007095 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003613 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004818 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.005808 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004729 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.007095 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004068 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003872 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004083 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004083 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015673 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.016833 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004474 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004131 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | 0.003451 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003521 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004917 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.006187 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004947 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.007095 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.004068 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004068 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004729 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.007095 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007782 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003614 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.004819 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.005809 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003872 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.005000 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004754 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005178 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004211 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004895 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.005168 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004602 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.005218 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004872 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008768 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004124 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.003983 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010322 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.008413 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005178 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004656 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005000 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004754 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005219 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004124 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004602 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008768 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003772 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005169 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004872 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003983 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004211 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6470 %
Double Excitation Contribution (+/-): 0.2676 % / 1.0854 %
||T1||/||T2|| : 8.5388
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 | | 0.690486 |
| 7 2 | 2 1 | 11 | | 0.690415 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.024082 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.029533 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.029528 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.024085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023264
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 : -109.3827623359552348
Iter. 1: Coupled cluster CCSD energy : -109.3356562806476830
Iter. 2: Coupled cluster CCSD energy : -109.3518550084696273
Iter. 3: Coupled cluster CCSD energy : -109.3550144576466039
Iter. 4: Coupled cluster CCSD energy : -109.3563780757467327
Iter. 5: Coupled cluster CCSD energy : -109.3566036944326498
Iter. 6: Coupled cluster CCSD energy : -109.3566432660481951
Iter. 7: Coupled cluster CCSD energy : -109.3566529810683505
Iter. 8: Coupled cluster CCSD energy : -109.3566540204413116
Iter. 9: Coupled cluster CCSD energy : -109.3566539160182032
Iter. 10: Coupled cluster CCSD energy : -109.3566539691657340
Iter. 11: Coupled cluster CCSD energy : -109.3566539608254828
CCSD energy converged to within 0.10D-07 is -109.356653960825
Final 2-norm of the CC vector function: 7.65321807D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3827623360
Total CCSD energy: -109.3566539608
+--------------------------------------------+
! 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 0.5972026722 16.2507113647
2 0.6613514476 17.9962883381
3 0.7468925259 20.3239794869
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.759451288616674
@@ 1 2 -108.695302513240421
@@ 1 3 -108.609761434886138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8025 %
Double Excitation Contribution : 97.1975 %
||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 | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.064588 |
| 2 2 | 1 1 | 40 | | 0.093675 |
| 3 3 | 1 1 | 47 | | 0.093675 |
| 5 5 | 1 2 | 68 | | -0.052541 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.370668 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.370668 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.752427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.033482
Printed all double excitations greater than 0.197178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2576 %
Double Excitation Contribution : 7.7424 %
||T1||/||T2|| : 3.4519
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 | | 0.950774 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.095271 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.095271 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.070984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5293 %
Double Excitation Contribution : 87.4707 %
||T1||/||T2|| : 0.3785
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 | | -0.197172 |
| 1 1 | 2 3 | 28 | | 0.233949 |
| 5 5 | 1 2 | 68 | | -0.149987 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 46 46 | 4402 | -0.198733 |
| 7 7 5 5 | 1 1 2 2 | 46 46 | 5833 | -0.198733 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.587386 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.587386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.070793
Printed all double excitations greater than 0.187052
--------------------------
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 0.6221399704 16.9292897662
2 0.7325098279 19.9326063656
3 0.7570636791 20.6007506431
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.734513990450793
@@ 1 2 -108.624144132886684
@@ 1 3 -108.599590281737576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4042 %
Double Excitation Contribution (+/-): 0.3423 % / 1.2535 %
||T1||/||T2|| : 7.8528
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 | | 0.964610 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045820 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198398
Printed all double excitations greater than 0.025265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0033 %
Double Excitation Contribution (+/-): 1.9578 % / 1.0389 %
||T1||/||T2|| : 5.6895
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 | | -0.324383 |
| 2 2 | 1 1 | 40 | | -0.571133 |
| 3 3 | 1 1 | 47 | | -0.571133 |
| 5 5 | 1 2 | 68 | | -0.401054 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.124234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4835 %
Double Excitation Contribution (+/-): 1.7198 % / 1.7968 %
||T1||/||T2|| : 5.2380
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 | | -0.663843 |
| 2 2 | 1 1 | 40 | | 0.307816 |
| 3 3 | 1 1 | 47 | | 0.307816 |
| 5 5 | 1 2 | 68 | | -0.564082 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.118278 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.049857 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.049857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037505
*******************************************************************************
--------------------------
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 0.4745040752 12.9119126991
2 0.6723244841 18.2948798506
3 0.7054790429 19.1970612879
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.882149885637716
@@ 2 2 -108.684329476727598
@@ 2 3 -108.651174917944616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4944 %
Double Excitation Contribution : 20.5056 %
||T1||/||T2|| : 1.9689
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 | | 0.877955 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.324167 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.156359 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.163535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.178319
Printed all double excitations greater than 0.090566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7675 %
Double Excitation Contribution : 5.2325 %
||T1||/||T2|| : 4.2558
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 | | 0.970095 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.066984 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.075647 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.047485 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.049934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5397 %
Double Excitation Contribution : 79.4603 %
||T1||/||T2|| : 0.5084
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 | | 0.122749 |
| 2 1 | 1 3 | 15 | | -0.252549 |
| 6 5 | 1 2 | 46 | | 0.348262 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.528657 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.191437 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.626273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.090641
Printed all double excitations greater than 0.178281
*******************************************************************************
--------------------------
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 0.3961926617 10.7809507390
2 0.6234507958 16.9649591395
3 0.6472844329 17.6135053975
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.960461299115778
@@ 2 2 -108.733203165062250
@@ 2 3 -108.709369527897593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5131 %
Double Excitation Contribution (+/-): 0.2251 % / 2.2618 %
||T1||/||T2|| : 6.2619
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 | | 0.970431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.045704 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.087875 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.049316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0613 %
Double Excitation Contribution (+/-): 13.8308 % / 74.1079 %
||T1||/||T2|| : 0.3703
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 | | -0.230037 |
| 2 1 | 1 3 | 15 | | 0.241338 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.561546 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.355495 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.599848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.069459
Printed all double excitations greater than 0.187551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6370 %
Double Excitation Contribution (+/-): 0.2665 % / 1.0965 %
||T1||/||T2|| : 8.5069
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 | | 0.976889 |
+-----------------------------------------------------------------------------+
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023617 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.036811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023350
*******************************************************************************
--------------------------
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 0.4745040752 12.9119126991
2 0.6723244841 18.2948798506
3 0.7054790429 19.1970612879
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.882149885637702
@@ 3 2 -108.684329476727598
@@ 3 3 -108.651174917944601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4944 %
Double Excitation Contribution : 20.5056 %
||T1||/||T2|| : 1.9689
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 | | 0.877955 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.156359 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.324167 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.163535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.178319
Printed all double excitations greater than 0.090566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7675 %
Double Excitation Contribution : 5.2325 %
||T1||/||T2|| : 4.2558
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 | | 0.970095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.066984 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.075647 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.047485 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.049934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194697
Printed all double excitations greater than 0.045749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5397 %
Double Excitation Contribution : 79.4603 %
||T1||/||T2|| : 0.5084
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 | | 0.122749 |
| 3 1 | 1 3 | 15 | | -0.252549 |
| 7 5 | 1 2 | 46 | | 0.348262 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.528657 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.626273 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.191437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.090641
Printed all double excitations greater than 0.178281
*******************************************************************************
--------------------------
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 0.3961926617 10.7809507390
2 0.6234507958 16.9649591395
3 0.6472844329 17.6135053975
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.960461299115764
@@ 3 2 -108.733203165062250
@@ 3 3 -108.709369527897593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5131 %
Double Excitation Contribution (+/-): 0.2251 % / 2.2618 %
||T1||/||T2|| : 6.2619
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 | | 0.970431 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.087875 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.045704 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.049316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0613 %
Double Excitation Contribution (+/-): 13.8308 % / 74.1079 %
||T1||/||T2|| : 0.3703
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 | | -0.230037 |
| 3 1 | 1 3 | 15 | | 0.241338 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.561546 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.355495 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.599848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.069459
Printed all double excitations greater than 0.187551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6370 %
Double Excitation Contribution (+/-): 0.2665 % / 1.0965 %
||T1||/||T2|| : 8.5069
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 | | 0.976889 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023617 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.036811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023350
*******************************************************************************
--------------------------
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 0.6617182934 18.0062707192
2 0.7211548526 19.6236217677
3 0.7304392556 19.8762632249
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.694935667472564
@@ 4 2 -108.635499108273365
@@ 4 3 -108.626214705273540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010411 |
| 3 2 | 5 1 | 14 | | -0.010411 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484827 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484814 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484814 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.002945
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8366 %
Double Excitation Contribution : 66.1634 %
||T1||/||T2|| : 0.7151
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 | | 0.405346 |
| 3 2 | 1 1 | 10 | | 0.405346 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.419198 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.373069 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.251503 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.373069 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.251503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.116338
Printed all double excitations greater than 0.162682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7310 %
Double Excitation Contribution : 89.2690 %
||T1||/||T2|| : 0.3467
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 | | -0.224968 |
| 3 2 | 1 1 | 10 | | -0.224968 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.287544 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.786689 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.258524 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.258525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.065516
Printed all double excitations greater than 0.188965
*******************************************************************************
--------------------------
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 0.5970767127 16.2472838317
2 0.6548005458 17.8180292322
3 0.7034917536 19.1429843962
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.759577248139180
@@ 4 2 -108.701853415043828
@@ 4 3 -108.653162207208325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0810 %
Double Excitation Contribution (+/-): 0.0867 % / 98.8322 %
||T1||/||T2|| : 0.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.070933 |
| 3 2 | 1 1 | 10 | | -0.070933 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.491374 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.466657 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491374 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.466657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.020794
Printed all double excitations greater than 0.198916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9494 %
Double Excitation Contribution (+/-): 0.2283 % / 93.8223 %
||T1||/||T2|| : 0.2515
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 | | 0.168646 |
| 3 2 | 1 1 | 10 | | -0.168646 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.501089 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.432175 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.501089 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.432175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.048783
Printed all double excitations greater than 0.193959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9887 %
Double Excitation Contribution (+/-): 0.7307 % / 98.2806 %
||T1||/||T2|| : 0.0999
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 | | 0.068464 |
| 3 2 | 1 1 | 10 | | -0.068463 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.302310 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.908399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.019887
Printed all double excitations greater than 0.199009
*******************************************************************************
--------------------------
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 0.3135364052 8.5317595864
2 0.5156965992 14.0328182965
3 0.6634833287 18.0542997733
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.043117555600034
@@ 5 2 -108.840957361629336
@@ 5 3 -108.693170632157035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2392 %
Double Excitation Contribution : 3.7608 %
||T1||/||T2|| : 5.0587
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 | | 0.685818 |
| 7 3 | 1 1 | 51 | | -0.685818 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.045389 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.045389 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.054793 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046517 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.054793 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.046517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5058 %
Double Excitation Contribution : 3.4942 %
||T1||/||T2|| : 5.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | -0.250948 |
| 6 2 | 1 1 | 43 | | 0.629678 |
| 7 3 | 1 1 | 51 | | 0.629678 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.037429 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.048831 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.037429 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0119 %
Double Excitation Contribution : 5.9881 %
||T1||/||T2|| : 3.9623
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 | | 0.939316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.057571 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.064669 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.082495 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.082495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048941
*******************************************************************************
--------------------------
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 0.2022456304 5.5033835548
2 0.2518871728 6.8541986356
3 0.6204635321 16.8836715611
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.154408330381443
@@ 5 2 -109.104766788062463
@@ 5 3 -108.736190428692638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4209 %
Double Excitation Contribution (+/-): 0.1586 % / 0.4205 %
||T1||/||T2|| : 13.1027
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 | | 0.689564 |
| 7 3 | 1 1 | 51 | | 0.689564 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003262 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004261 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004945 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003100 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003873 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003100 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003873 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004261 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004945 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003262 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003929 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003929 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006728 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003053 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005256 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003277 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003561 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009402 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004852 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004034 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004946 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003277 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003053 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004852 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003561 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004034 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004946 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005824 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006728 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008691 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004232 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011021 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003740 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009402 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005256 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003980 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003815 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003980 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003815 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003456 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010954 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003096 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003760 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010954 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003760 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006825 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003202 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004798 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003446 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003186 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004383 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003618 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003527 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005493 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004760 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006825 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003240 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005573 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004454 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003171 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003851 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010892 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004149 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003667 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.004987 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007270 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011413 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003171 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007858 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003851 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003393 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004851 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011413 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010954 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003760 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003456 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010954 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003096 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003760 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003202 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004798 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003446 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003186 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004383 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003618 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003527 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005493 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006825 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004760 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006825 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003240 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003171 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011413 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005573 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004454 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003171 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007858 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011413 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003851 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003851 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010892 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004149 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003667 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004987 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007270 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003393 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004851 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003277 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003277 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005824 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011021 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003740 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008691 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.003044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5403 %
||T1||/||T2|| : 12.4927
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 | | -0.692614 |
| 7 3 | 1 1 | 51 | | 0.692614 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004227 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004984 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003896 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003896 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004227 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004984 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004155 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004155 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010004 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.015119 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005021 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | 0.003502 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003637 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011981 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003743 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005179 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005024 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003258 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.008994 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.004768 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004101 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004897 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003700 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003590 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003532 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003258 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003637 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004768 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004101 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004897 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003590 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004336 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010004 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011981 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003743 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005179 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003700 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003532 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004069 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.015119 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005021 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | -0.003502 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008994 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005024 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003604 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003580 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003604 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003580 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003489 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011207 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003831 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004138 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004615 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003594 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003433 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004442 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003732 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003563 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005429 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003337 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004721 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006582 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003275 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005479 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004346 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004002 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003833 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003798 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004720 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004142 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011343 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004207 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003466 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005213 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.007547 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011258 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003395 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004088 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004793 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004138 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003489 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011207 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003831 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004615 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003594 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003433 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004442 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003732 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003563 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005429 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003337 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004721 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006582 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003275 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003395 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004088 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004142 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005479 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004720 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004346 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004002 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003833 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011258 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003798 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011343 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004207 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003466 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005213 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007547 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004793 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004914 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006266 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003676 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.005649 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004906 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004544 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006916 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003290 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004914 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006266 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003676 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004336 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.005649 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004069 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003290 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004906 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004544 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0979 %
Double Excitation Contribution (+/-): 0.3015 % / 1.6005 %
||T1||/||T2|| : 7.1815
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 | | 0.946057 |
| 5 1 | 3 3 | 31 | | 0.202529 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.042174 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.042174 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.037607 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.037607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027583
*******************************************************************************
--------------------------
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 0.2938012070 7.9947375257
2 0.6854217355 18.6512741917
3 0.8105537069 22.0562883417
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.062852753800613
@@ 6 2 -108.671232225283134
@@ 6 3 -108.546100253909458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1702 %
Double Excitation Contribution : 5.8298 %
||T1||/||T2|| : 4.0191
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 | | 0.957783 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.051243 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141488 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.087303 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.052124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2726 %
Double Excitation Contribution : 5.7274 %
||T1||/||T2|| : 4.0571
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 | | 0.938480 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.090456 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.064350 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194188
Printed all double excitations greater than 0.047864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6272 %
Double Excitation Contribution : 51.3728 %
||T1||/||T2|| : 0.9729
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 | | -0.182273 |
| 5 2 | 1 1 | 25 | | 0.156016 |
| 6 1 | 1 2 | 9 | | -0.614049 |
| 6 1 | 2 3 | 18 | | -0.164978 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.519986 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.173150 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.384126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.139466
Printed all double excitations greater than 0.143350
*******************************************************************************
--------------------------
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 0.2468946033 6.7183439110
2 0.6549030336 17.8208180683
3 0.7847439363 21.3539687575
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.109759357478893
@@ 6 2 -108.701750927198887
@@ 6 3 -108.571910024508881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7081 %
Double Excitation Contribution (+/-): 0.2377 % / 1.0543 %
||T1||/||T2|| : 8.7409
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 | | 0.978427 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032068 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050960 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6491 %
Double Excitation Contribution (+/-): 0.1936 % / 1.1574 %
||T1||/||T2|| : 8.5454
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 | | 0.920825 |
| 5 2 | 2 1 | 26 | | 0.205509 |
| 5 2 | 3 1 | 27 | | 0.269845 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.040929 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.035997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1222 %
Double Excitation Contribution (+/-): 7.6780 % / 51.1998 %
||T1||/||T2|| : 0.8357
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 | | 0.248423 |
| 6 1 | 1 2 | 9 | | -0.563582 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.393724 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.261352 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.535870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.128253
Printed all double excitations greater than 0.153464
*******************************************************************************
--------------------------
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 0.2938012070 7.9947375257
2 0.6854217355 18.6512741917
3 0.8105537069 22.0562883417
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.062852753800598
@@ 7 2 -108.671232225283148
@@ 7 3 -108.546100253909444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1702 %
Double Excitation Contribution : 5.8298 %
||T1||/||T2|| : 4.0191
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 | | 0.957783 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.051243 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.087303 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141488 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2726 %
Double Excitation Contribution : 5.7274 %
||T1||/||T2|| : 4.0571
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 | | 0.938480 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.090456 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.064350 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.063115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194188
Printed all double excitations greater than 0.047864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.6272 %
Double Excitation Contribution : 51.3728 %
||T1||/||T2|| : 0.9729
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 | | -0.182273 |
| 5 3 | 1 1 | 28 | | 0.156016 |
| 7 1 | 1 2 | 9 | | -0.614049 |
| 7 1 | 2 3 | 18 | | -0.164978 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.173150 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.519986 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.384126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.139466
Printed all double excitations greater than 0.143350
*******************************************************************************
--------------------------
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 0.2468946033 6.7183439110
2 0.6549030336 17.8208180683
3 0.7847439363 21.3539687575
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.109759357478893
@@ 7 2 -108.701750927198887
@@ 7 3 -108.571910024508881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7081 %
Double Excitation Contribution (+/-): 0.2377 % / 1.0543 %
||T1||/||T2|| : 8.7409
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 | | 0.978427 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027317 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050960 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6491 %
Double Excitation Contribution (+/-): 0.1936 % / 1.1574 %
||T1||/||T2|| : 8.5454
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 | | 0.920825 |
| 5 3 | 2 1 | 29 | | 0.205509 |
| 5 3 | 3 1 | 30 | | 0.269845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.040929 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.035997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1222 %
Double Excitation Contribution (+/-): 7.6780 % / 51.1998 %
||T1||/||T2|| : 0.8357
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 | | 0.248423 |
| 7 1 | 1 2 | 9 | | -0.563582 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.261352 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.393724 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.535870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.128253
Printed all double excitations greater than 0.153464
*******************************************************************************
--------------------------
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 0.2947765618 8.0212782793
2 0.3135364016 8.5317594870
3 0.9094368415 24.7470353100
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.061877399021157
@@ 8 2 -109.043117559252607
@@ 8 3 -108.447217119277809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3908 %
Double Excitation Contribution : 2.6092 %
||T1||/||T2|| : 6.1096
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 | | -0.688436 |
| 7 2 | 1 1 | 10 | | 0.688436 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007698 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007698 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007870 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009592 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007870 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009592 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007461 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012119 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007080 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007461 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012417 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007561 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.024379 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.017372 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006958 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009504 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018175 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024051 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008819 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009504 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013986 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014305 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012417 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007561 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018175 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024051 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008819 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009504 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.024379 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.017372 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006958 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009504 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013986 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012119 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007080 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014305 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006839 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006908 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006839 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006908 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022032 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007458 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022032 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007458 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008658 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007255 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009042 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007260 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007435 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010613 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013407 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013407 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008337 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008337 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006479 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009614 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009614 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008048 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008048 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007761 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023101 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006479 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007761 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010173 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023101 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022032 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007458 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022032 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007458 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013407 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008658 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007255 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009042 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007260 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007435 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010613 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013407 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006479 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009614 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008048 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006479 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008337 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008337 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009614 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008048 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023101 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023101 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007761 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007761 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010173 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012417 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.009472 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.014042 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009504 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009724 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007561 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.015790 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010093 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.006884 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013986 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017976 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.020720 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009504 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.009453 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007561 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.009472 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.014042 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012417 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009504 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.020720 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009504 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010093 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017976 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.015790 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.006884 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013986 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.009453 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.006461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2392 %
Double Excitation Contribution : 3.7608 %
||T1||/||T2|| : 5.0587
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 | | 0.685818 |
| 7 2 | 1 1 | 10 | | 0.685818 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.054792 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.046517 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.054792 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.046517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3615 %
Double Excitation Contribution : 12.6385 %
||T1||/||T2|| : 2.6291
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 | | 0.652240 |
| 7 2 | 2 1 | 11 | | 0.652182 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.075925 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.101234 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.101227 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.075932 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.072018 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.072014 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.106364 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.092458 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.106370 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.092464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.186935
Printed all double excitations greater than 0.071101
*******************************************************************************
--------------------------
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 0.2518871178 6.8541971408
2 0.2868940104 7.8067831440
3 0.8159136174 22.2021389252
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104766842997734
@@ 8 2 -109.069759950444151
@@ 8 3 -108.540740343424204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5403 %
||T1||/||T2|| : 12.4926
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 | | 0.692613 |
| 7 2 | 1 1 | 10 | | 0.692613 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004155 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004155 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004227 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004984 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004227 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004984 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003896 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006713 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003249 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003896 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003258 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007242 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007601 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011759 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009582 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003738 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003806 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003258 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004335 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011759 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004068 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009582 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003738 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007242 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007601 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006713 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003249 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003806 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003605 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003581 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003605 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003581 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011208 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003831 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003490 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004138 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004613 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003593 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003434 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004443 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003731 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003563 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005430 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006581 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003340 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004721 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003275 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004143 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011342 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004206 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005479 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004346 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003395 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004087 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004720 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004002 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.003467 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.005211 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007546 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004544 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003832 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003798 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004793 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011258 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003490 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004138 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011208 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003831 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006581 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004613 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003593 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003434 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004443 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003731 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003563 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005430 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003340 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004721 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003275 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005479 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004720 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004346 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004002 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003395 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004143 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003832 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004087 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004544 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011258 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003798 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011342 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004206 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.003467 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.005211 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007546 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004793 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004914 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006267 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003889 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006075 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004906 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004102 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004898 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003677 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004885 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005025 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003636 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006916 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008556 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006982 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004769 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003677 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004335 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003889 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004068 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006075 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004914 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006267 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004906 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006982 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005025 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008556 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004885 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003636 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006916 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004769 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004102 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9762 %
Double Excitation Contribution (+/-): 0.1176 % / 0.9062 %
||T1||/||T2|| : 9.8322
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 | | 0.693763 |
| 7 2 | 1 1 | 10 | | -0.693763 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027506 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.023429 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027506 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.023429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4621 %
Double Excitation Contribution (+/-): 0.5869 % / 95.9511 %
||T1||/||T2|| : 0.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.102257 |
| 8 1 | 1 3 | 7 | | -0.144620 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674651 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.037213
Printed all double excitations greater than 0.196507
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 : -109.3566539608254828
Iter. 1: Coupled cluster CC3 energy : -109.3853297532394038
Iter. 2: Coupled cluster CC3 energy : -109.3814205152824854
Iter. 3: Coupled cluster CC3 energy : -109.3823738910126053
Iter. 4: Coupled cluster CC3 energy : -109.3824875130045768
Iter. 5: Coupled cluster CC3 energy : -109.3825128164777141
Iter. 6: Coupled cluster CC3 energy : -109.3825292651737158
Iter. 7: Coupled cluster CC3 energy : -109.3825345579787864
Iter. 8: Coupled cluster CC3 energy : -109.3825352645455808
Iter. 9: Coupled cluster CC3 energy : -109.3825354782405128
Iter. 10: Coupled cluster CC3 energy : -109.3825355165867137
Iter. 11: Coupled cluster CC3 energy : -109.3825355580989651
Iter. 12: Coupled cluster CC3 energy : -109.3825355595493960
CC3 energy converged to within 0.10D-07 is -109.382535559549
Final 2-norm of the CC vector function: 8.77122963D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3566539608
Total CC3 energy: -109.3825355595
+--------------------------------------------+
! 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= 0.746893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5053636797 13.7516452535
2 0.6263457893 17.0437359200
3 0.6602854339 17.9672806307
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.877171879869707
@@ 1 2 -108.756189770284422
@@ 1 3 -108.722250125628889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3355 %
Double Excitation Contribution : 98.6645 %
||T1||/||T2|| : 0.1163
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 | | -0.043574 |
| 2 2 | 1 1 | 40 | | 0.066087 |
| 2 2 | 2 1 | 41 | | -0.024002 |
| 3 3 | 1 1 | 47 | | 0.066087 |
| 3 3 | 2 1 | 48 | | -0.024002 |
| 5 5 | 1 2 | 68 | | -0.030082 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363300 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363300 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.023113
Printed all double excitations greater than 0.198660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0927 %
Double Excitation Contribution : 78.9073 %
||T1||/||T2|| : 0.5170
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 | | 0.450626 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.536603 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.536603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8826
Printed all single excitations greater than 0.091854
Printed all double excitations greater than 0.177660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2970 %
Double Excitation Contribution : 13.7030 %
||T1||/||T2|| : 2.5095
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 | | 0.916885 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.108624 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.108624 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.161232 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.161232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.185792
Printed all double excitations greater than 0.074035
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= 0.660285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507883 13.820190
2 0.629516 17.130014
3 0.661097 17.989378
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= 0.661097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507861 13.819597
2 0.629490 17.129286
3 0.661091 17.989204
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.721444461023438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3525 %
Double Excitation Contribution : 98.6475 %
||T1||/||T2|| : 0.1171
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 | | -0.043415 |
| 2 2 | 1 1 | 40 | | 0.066578 |
| 2 2 | 2 1 | 41 | | -0.024133 |
| 3 3 | 1 1 | 47 | | 0.066578 |
| 3 3 | 2 1 | 48 | | -0.024133 |
| 5 5 | 1 2 | 68 | | -0.030494 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363364 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363364 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.023260
Printed all double excitations greater than 0.198643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.0174 %
Double Excitation Contribution : 74.9826 %
||T1||/||T2|| : 0.5776
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 | | 0.491672 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.521450 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.521450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8863
Printed all single excitations greater than 0.100035
Printed all double excitations greater than 0.173185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1262 %
Double Excitation Contribution : 14.8738 %
||T1||/||T2|| : 2.3923
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 | | 0.910316 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.107039 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.107039 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.178281 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.178281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.184528
Printed all double excitations greater than 0.077133
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= 0.629490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508745 13.843664
2 0.630561 17.158430
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= 0.630561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508717 13.842890
2 0.630530 17.157607
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.752005074596255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3578 %
Double Excitation Contribution : 98.6422 %
||T1||/||T2|| : 0.1173
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 | | -0.043369 |
| 2 2 | 1 1 | 40 | | 0.066727 |
| 2 2 | 2 1 | 41 | | -0.024181 |
| 3 3 | 1 1 | 47 | | 0.066727 |
| 3 3 | 2 1 | 48 | | -0.024181 |
| 5 5 | 1 2 | 68 | | -0.030630 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363384 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363384 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.767049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.023305
Printed all double excitations greater than 0.198638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.5376 %
Double Excitation Contribution : 73.4624 %
||T1||/||T2|| : 0.6010
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 | | 0.506700 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.515464 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.515464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8878
Printed all single excitations greater than 0.103029
Printed all double excitations greater than 0.171420
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511970 13.931424
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511888 13.929184
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.870647468261453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3828 %
Double Excitation Contribution : 98.6172 %
||T1||/||T2|| : 0.1184
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 | | -0.043258 |
| 2 2 | 1 1 | 40 | | 0.067413 |
| 2 2 | 2 1 | 41 | | -0.024347 |
| 3 3 | 1 1 | 47 | | 0.067413 |
| 3 3 | 2 1 | 48 | | -0.024347 |
| 5 5 | 1 2 | 68 | | -0.031205 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.363501 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.363501 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.766616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.023519
Printed all double excitations greater than 0.198612
--------------------------
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= 0.757064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6151133015 16.7380843798
2 0.6765355194 18.4094679495
3 0.7337772448 19.9670945318
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.767422258047105
@@ 1 2 -108.706000040169286
@@ 1 3 -108.648758314786150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9192 %
Double Excitation Contribution (+/-): 0.4339 % / 1.6469 %
||T1||/||T2|| : 6.8599
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 | | 0.961365 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029182 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029182 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052776 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5097 %
Double Excitation Contribution (+/-): 65.2002 % / 4.2901 %
||T1||/||T2|| : 0.6626
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 | | -0.367035 |
| 3 3 | 1 1 | 47 | | -0.367035 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.779512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.110471
Printed all double excitations greater than 0.166722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1032 %
Double Excitation Contribution (+/-): 2.0805 % / 1.8163 %
||T1||/||T2|| : 4.9661
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 | | -0.485870 |
| 2 2 | 1 1 | 40 | | -0.442400 |
| 3 3 | 1 1 | 47 | | -0.442400 |
| 5 5 | 1 2 | 68 | | -0.534036 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.039589 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.039589 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.125128 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.043683 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.043683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
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= 0.733777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615187 16.740087
2 0.677306 18.430436
3 0.733966 19.972241
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= 0.733966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615187 16.740087
2 0.677301 18.430301
3 0.733965 19.972214
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.648570169881140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9241 %
Double Excitation Contribution (+/-): 0.4329 % / 1.6430 %
||T1||/||T2|| : 6.8682
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 | | 0.961419 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029140 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029140 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052694 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2694 %
Double Excitation Contribution (+/-): 64.4810 % / 4.2496 %
||T1||/||T2|| : 0.6745
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 | | -0.371740 |
| 3 3 | 1 1 | 47 | | -0.371740 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.775160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.111838
Printed all double excitations greater than 0.165808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0778 %
Double Excitation Contribution (+/-): 2.1031 % / 1.8190 %
||T1||/||T2|| : 4.9493
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 | | -0.488288 |
| 2 2 | 1 1 | 40 | | -0.439513 |
| 3 3 | 1 1 | 47 | | -0.439513 |
| 5 5 | 1 2 | 68 | | -0.536340 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.126009 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.043817 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.043817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039609
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= 0.677301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615362 16.744854
2 0.679118 18.479751
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= 0.679118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615362 16.744849
2 0.679063 18.478235
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.703472890721272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9360 %
Double Excitation Contribution (+/-): 0.4305 % / 1.6334 %
||T1||/||T2|| : 6.8884
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 | | 0.961545 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029029 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029029 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052498 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0636 %
Double Excitation Contribution (+/-): 62.7811 % / 4.1552 %
||T1||/||T2|| : 0.7028
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 | | -0.382587 |
| 3 3 | 1 1 | 47 | | -0.382587 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.764776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.115002
Printed all double excitations greater than 0.163629
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615556 16.750118
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615556 16.750118
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.766980040696097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution (+/-): 0.4282 % / 1.6225 %
||T1||/||T2|| : 6.9111
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 | | 0.961667 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028886 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028886 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052293 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028641
*******************************************************************************
--------------------------
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= 0.705479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4507135087 12.2645384540
2 0.6016255600 16.3710642644
3 0.6473428147 17.6150940476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.931822050843010
@@ 2 2 -108.780909999522606
@@ 2 3 -108.735192744804053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1609 %
Double Excitation Contribution : 39.8391 %
||T1||/||T2|| : 1.2289
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 | | 0.762003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.467056 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210831 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.278695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.155127
Printed all double excitations greater than 0.126236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1203 %
Double Excitation Contribution : 70.8797 %
||T1||/||T2|| : 0.6410
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 | | 0.525623 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.357466 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.298804 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.647318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.107926
Printed all double excitations greater than 0.168380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0123 %
Double Excitation Contribution : 67.9877 %
||T1||/||T2|| : 0.6862
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 | | 0.540922 |
| 6 5 | 1 2 | 46 | | -0.137750 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.377631 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.187304 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.659138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.113159
Printed all double excitations greater than 0.164909
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= 0.647343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451493 12.285739
2 0.603585 16.424384
3 0.648958 17.659036
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= 0.648958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451469 12.285099
2 0.603544 16.423274
3 0.648918 17.657948
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.733617877415426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7332 %
Double Excitation Contribution : 39.2668 %
||T1||/||T2|| : 1.2437
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 | | 0.765689 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.463477 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209413 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.275808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.155863
Printed all double excitations greater than 0.125326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.6620 %
Double Excitation Contribution : 71.3380 %
||T1||/||T2|| : 0.6339
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 | | 0.521097 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.364288 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.296220 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.648070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.107074
Printed all double excitations greater than 0.168924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5918 %
Double Excitation Contribution : 63.4082 %
||T1||/||T2|| : 0.7597
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 | | 0.583488 |
| 6 5 | 1 2 | 46 | | -0.130931 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.363217 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.178851 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.634458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.120982
Printed all double excitations greater than 0.159259
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= 0.603544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452053 12.300978
2 0.605012 16.463211
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= 0.605012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452032 12.300425
2 0.604975 16.462221
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.777560060236553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1548 %
Double Excitation Contribution : 38.8452 %
||T1||/||T2|| : 1.2547
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 | | 0.768391 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.460827 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.208397 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.273622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.156403
Printed all double excitations greater than 0.124652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3311 %
Double Excitation Contribution : 71.6689 %
||T1||/||T2|| : 0.6287
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 | | 0.517765 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.369237 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.294222 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.648594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.106454
Printed all double excitations greater than 0.169315
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453829 12.349324
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453809 12.348767
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.928726694595525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4697 %
Double Excitation Contribution : 37.5303 %
||T1||/||T2|| : 1.2902
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 | | 0.776762 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.452444 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.205224 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.266703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.158076
Printed all double excitations greater than 0.122524
*******************************************************************************
--------------------------
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= 0.647284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3911779324 10.6444930136
2 0.5163011260 14.0492683071
3 0.5691262758 15.4867137540
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.991357627127940
@@ 2 2 -108.866234433569460
@@ 2 3 -108.813409283777389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5943 %
Double Excitation Contribution (+/-): 0.2633 % / 4.1423 %
||T1||/||T2|| : 4.6581
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 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049767 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.132661 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.089563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5651 %
Double Excitation Contribution (+/-): 20.1847 % / 76.2502 %
||T1||/||T2|| : 0.1923
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 | | -0.039730 |
| 2 1 | 1 3 | 15 | | 0.145640 |
| 2 1 | 2 3 | 16 | | -0.044806 |
| 6 5 | 1 2 | 46 | | 0.081938 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.584282 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.432457 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.583776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.037763
Printed all double excitations greater than 0.196403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6654 %
Double Excitation Contribution (+/-): 34.6102 % / 52.7243 %
||T1||/||T2|| : 0.3808
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 | | 0.343838 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.568886 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.489670 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.495472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.071177
Printed all double excitations greater than 0.186906
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= 0.569126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653378
2 0.519181 14.127637
3 0.572402 15.575857
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= 0.572402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653369
2 0.519064 14.124445
3 0.572269 15.572236
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= 0.572269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653367
2 0.519068 14.124571
3 0.572275 15.572383
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.810260992542709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution (+/-): 0.2625 % / 4.0560 %
||T1||/||T2|| : 4.7070
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 | | 0.961263 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049573 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.130923 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.087981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6282 %
Double Excitation Contribution (+/-): 19.9034 % / 76.4685 %
||T1||/||T2|| : 0.1940
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 | | -0.041161 |
| 2 1 | 1 3 | 15 | | 0.147687 |
| 2 1 | 2 3 | 16 | | -0.044963 |
| 6 5 | 1 2 | 46 | | 0.081205 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583880 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.429329 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.586611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.038095
Printed all double excitations greater than 0.196338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2473 %
Double Excitation Contribution (+/-): 34.8536 % / 52.8991 %
||T1||/||T2|| : 0.3736
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 | | 0.337727 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.570751 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.493329 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.493557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.069992
Printed all double excitations greater than 0.187353
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= 0.519068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391705 10.658835
2 0.520939 14.175461
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= 0.520939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391707 10.658899
2 0.520875 14.173723
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.861660806849827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7359 %
Double Excitation Contribution (+/-): 0.2623 % / 4.0019 %
||T1||/||T2|| : 4.7383
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 | | 0.961546 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049474 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.129819 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.086952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6696 %
Double Excitation Contribution (+/-): 19.7234 % / 76.6070 %
||T1||/||T2|| : 0.1952
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 | | -0.042109 |
| 2 1 | 1 3 | 15 | | 0.148995 |
| 2 1 | 2 3 | 16 | | -0.045082 |
| 6 5 | 1 2 | 46 | | 0.080728 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583666 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.427315 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.588377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.038312
Printed all double excitations greater than 0.196296
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392194 10.672152
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392195 10.672172
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.990340461222033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution (+/-): 0.2614 % / 3.8820 %
||T1||/||T2|| : 4.8098
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 | | 0.962176 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049159 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.127345 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.084715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
*******************************************************************************
--------------------------
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= 0.705479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4507135087 12.2645384540
2 0.6016255600 16.3710642644
3 0.6473428147 17.6150940476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.931822050843010
@@ 3 2 -108.780909999522621
@@ 3 3 -108.735192744804039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.1609 %
Double Excitation Contribution : 39.8391 %
||T1||/||T2|| : 1.2289
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 | | 0.762003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210831 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.467056 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.278695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.155127
Printed all double excitations greater than 0.126236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1203 %
Double Excitation Contribution : 70.8797 %
||T1||/||T2|| : 0.6410
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 | | 0.525623 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.357466 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.647318 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.298804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.107926
Printed all double excitations greater than 0.168380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0123 %
Double Excitation Contribution : 67.9877 %
||T1||/||T2|| : 0.6862
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 | | 0.540922 |
| 7 5 | 1 2 | 46 | | -0.137750 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.187304 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.377631 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.659138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.113159
Printed all double excitations greater than 0.164909
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= 0.647343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451493 12.285739
2 0.603585 16.424384
3 0.648958 17.659036
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= 0.648958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451469 12.285099
2 0.603544 16.423274
3 0.648918 17.657948
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.733617877415412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.7332 %
Double Excitation Contribution : 39.2668 %
||T1||/||T2|| : 1.2437
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 | | 0.765689 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209413 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.463477 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.275808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.155863
Printed all double excitations greater than 0.125326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.6620 %
Double Excitation Contribution : 71.3380 %
||T1||/||T2|| : 0.6339
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 | | 0.521097 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.364288 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.648070 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.296220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.107074
Printed all double excitations greater than 0.168924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5918 %
Double Excitation Contribution : 63.4082 %
||T1||/||T2|| : 0.7597
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 | | 0.583488 |
| 7 5 | 1 2 | 46 | | -0.130931 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.178851 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.363217 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.634458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.120982
Printed all double excitations greater than 0.159259
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= 0.603544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452053 12.300978
2 0.605012 16.463211
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= 0.605012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452032 12.300425
2 0.604975 16.462221
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.777560060236567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1548 %
Double Excitation Contribution : 38.8452 %
||T1||/||T2|| : 1.2547
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 | | 0.768391 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.208397 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.460827 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.273622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.156403
Printed all double excitations greater than 0.124652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3311 %
Double Excitation Contribution : 71.6689 %
||T1||/||T2|| : 0.6287
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 | | 0.517765 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.369237 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.648594 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.294222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.106454
Printed all double excitations greater than 0.169315
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453829 12.349324
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453809 12.348767
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.928726694595525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4697 %
Double Excitation Contribution : 37.5303 %
||T1||/||T2|| : 1.2902
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 | | 0.776762 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.205224 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.452444 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.266703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.158076
Printed all double excitations greater than 0.122524
*******************************************************************************
--------------------------
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= 0.647284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3911779324 10.6444930136
2 0.5163011260 14.0492683071
3 0.5691262758 15.4867137540
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.991357627127940
@@ 3 2 -108.866234433569460
@@ 3 3 -108.813409283777389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5943 %
Double Excitation Contribution (+/-): 0.2633 % / 4.1423 %
||T1||/||T2|| : 4.6581
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 | | 0.960805 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.132661 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049767 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.089563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5651 %
Double Excitation Contribution (+/-): 20.1847 % / 76.2502 %
||T1||/||T2|| : 0.1923
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 | | -0.039730 |
| 3 1 | 1 3 | 15 | | 0.145640 |
| 3 1 | 2 3 | 16 | | -0.044806 |
| 7 5 | 1 2 | 46 | | 0.081938 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.584282 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.432457 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.583776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.037763
Printed all double excitations greater than 0.196403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6654 %
Double Excitation Contribution (+/-): 34.6102 % / 52.7243 %
||T1||/||T2|| : 0.3808
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 | | 0.343838 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.489670 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.568886 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.495472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.071177
Printed all double excitations greater than 0.186906
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= 0.569126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653378
2 0.519181 14.127637
3 0.572402 15.575857
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= 0.572402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653369
2 0.519064 14.124445
3 0.572269 15.572236
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= 0.572269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391504 10.653367
2 0.519068 14.124571
3 0.572275 15.572383
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.810260992542709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6815 %
Double Excitation Contribution (+/-): 0.2625 % / 4.0560 %
||T1||/||T2|| : 4.7070
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 | | 0.961263 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.130923 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049573 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.087981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195634
Printed all double excitations greater than 0.041562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6282 %
Double Excitation Contribution (+/-): 19.9034 % / 76.4685 %
||T1||/||T2|| : 0.1940
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 | | -0.041161 |
| 3 1 | 1 3 | 15 | | 0.147687 |
| 3 1 | 2 3 | 16 | | -0.044963 |
| 7 5 | 1 2 | 46 | | 0.081205 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583880 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.429329 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.586611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.038095
Printed all double excitations greater than 0.196338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2473 %
Double Excitation Contribution (+/-): 34.8536 % / 52.8991 %
||T1||/||T2|| : 0.3736
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 | | 0.337727 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.493329 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.570751 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.493557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.069992
Printed all double excitations greater than 0.187353
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= 0.519068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391705 10.658835
2 0.520939 14.175461
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= 0.520939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391707 10.658899
2 0.520875 14.173723
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.861660806849827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7359 %
Double Excitation Contribution (+/-): 0.2623 % / 4.0019 %
||T1||/||T2|| : 4.7383
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 | | 0.961546 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.129819 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049474 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.086952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6696 %
Double Excitation Contribution (+/-): 19.7234 % / 76.6070 %
||T1||/||T2|| : 0.1952
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 | | -0.042109 |
| 3 1 | 1 3 | 15 | | 0.148995 |
| 3 1 | 2 3 | 16 | | -0.045082 |
| 7 5 | 1 2 | 46 | | 0.080728 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583666 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.427315 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.588377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.038312
Printed all double excitations greater than 0.196296
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392194 10.672152
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392195 10.672172
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.990340461222033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution (+/-): 0.2614 % / 3.8820 %
||T1||/||T2|| : 4.8098
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 | | 0.962176 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.127345 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049159 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.084715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
*******************************************************************************
--------------------------
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= 0.730439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5775814140 15.7167897676
2 0.6051398810 16.4666938024
3 0.6483788585 17.6432862314
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.804954145598401
@@ 4 2 -108.777395678559131
@@ 4 3 -108.734156701079570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010033 |
| 3 2 | 5 1 | 14 | | -0.010033 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.485042 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.485042 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.485042 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.485042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.002838
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3863 %
Double Excitation Contribution : 99.6137 %
||T1||/||T2|| : 0.0623
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 | | 0.022700 |
| 3 2 | 1 1 | 10 | | 0.022700 |
| 4 1 | 1 3 | 7 | | 0.047624 |
| 8 5 | 1 2 | 27 | | -0.013838 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.214143 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.012430
Printed all double excitations greater than 0.199613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6054 %
Double Excitation Contribution : 99.3946 %
||T1||/||T2|| : 0.0780
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 | | 0.052320 |
| 3 2 | 1 1 | 10 | | 0.052320 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.515194 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.428711 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.515194 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.428711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.015562
Printed all double excitations greater than 0.199394
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= 0.648379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579711 15.774750
2 0.608783 16.565816
3 0.650855 17.710665
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= 0.650855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579649 15.773039
2 0.608676 16.562918
3 0.650782 17.708686
Converged root to diff. 0.000073 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.731753297071279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010048 |
| 3 2 | 5 1 | 14 | | -0.010048 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484989 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484989 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484989 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.002842
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4039 %
Double Excitation Contribution : 99.5961 %
||T1||/||T2|| : 0.0637
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 | | 0.023879 |
| 3 2 | 1 1 | 10 | | 0.023879 |
| 4 1 | 1 3 | 7 | | 0.048129 |
| 8 5 | 1 2 | 27 | | -0.014163 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.218346 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.012710
Printed all double excitations greater than 0.199596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6872 %
Double Excitation Contribution : 99.3128 %
||T1||/||T2|| : 0.0832
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 | | 0.055958 |
| 3 2 | 1 1 | 10 | | 0.055958 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.520275 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.424170 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.520275 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.424170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.016579
Printed all double excitations greater than 0.199312
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= 0.608676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580704 15.801768
2 0.610454 16.611311
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= 0.610454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580660 15.800569
2 0.610380 16.609297
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.772155107981831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010052 |
| 3 2 | 5 1 | 14 | | -0.010052 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484963 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484963 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484963 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.002843
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4131 %
Double Excitation Contribution : 99.5869 %
||T1||/||T2|| : 0.0644
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 | | 0.024495 |
| 3 2 | 1 1 | 10 | | 0.024495 |
| 4 1 | 1 3 | 7 | | 0.048382 |
| 8 5 | 1 2 | 27 | | -0.014317 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.220334 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.905265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.012855
Printed all double excitations greater than 0.199586
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581391 15.820450
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581373 15.819966
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.801162493827249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010050 |
| 3 2 | 5 1 | 14 | | -0.010050 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.484950 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.484950 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.484950 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.484950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.002843
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
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= 0.703492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5096371486 13.8679322575
2 0.5593142775 15.2197156979
3 0.5867331627 15.9658215190
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.872898410976376
@@ 4 2 -108.823221282097464
@@ 4 3 -108.795802396846824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5315 %
Double Excitation Contribution (+/-): 0.0772 % / 99.3913 %
||T1||/||T2|| : 0.0731
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 | | -0.048647 |
| 3 2 | 1 1 | 10 | | -0.048647 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489446 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471856 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489446 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.014581
Printed all double excitations greater than 0.199468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4943 %
Double Excitation Contribution (+/-): 0.2567 % / 98.2489 %
||T1||/||T2|| : 0.1232
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 | | 0.083459 |
| 3 2 | 1 1 | 10 | | -0.083459 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.348125 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.446884 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.447437 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.446884 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.447437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.024449
Printed all double excitations greater than 0.198500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9372 %
Double Excitation Contribution (+/-): 0.5886 % / 98.4741 %
||T1||/||T2|| : 0.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.064576 |
| 2 3 | 2 1 | 18 | | -0.021295 |
| 3 2 | 1 1 | 10 | | -0.064576 |
| 3 2 | 2 1 | 11 | | 0.021295 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.273330 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.821472 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.251231 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.251231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.019362
Printed all double excitations greater than 0.199061
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= 0.586733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512787 13.953654
2 0.563499 15.333579
3 0.591055 16.083422
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= 0.591055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512675 13.950595
2 0.563352 15.329591
3 0.590901 16.079234
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= 0.590901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512679 13.950704
2 0.563357 15.329732
3 0.590906 16.079383
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.791629095413043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5422 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3806 %
||T1||/||T2|| : 0.0738
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 | | -0.049180 |
| 3 2 | 1 1 | 10 | | -0.049180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489394 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471704 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489394 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.014727
Printed all double excitations greater than 0.199457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6077 %
Double Excitation Contribution (+/-): 0.2491 % / 98.1432 %
||T1||/||T2|| : 0.1278
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 | | 0.086560 |
| 3 2 | 1 1 | 10 | | -0.086560 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.319355 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.454294 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.449865 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.454294 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.449865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.025359
Printed all double excitations greater than 0.198386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9059 %
Double Excitation Contribution (+/-): 0.6007 % / 98.4933 %
||T1||/||T2|| : 0.0956
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 | | 0.063546 |
| 2 3 | 2 1 | 18 | | -0.020794 |
| 3 2 | 1 1 | 10 | | -0.063546 |
| 3 2 | 2 1 | 11 | | 0.020794 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.275888 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.834605 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.236560 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.236560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.019036
Printed all double excitations greater than 0.199092
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= 0.563357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513390 13.970048
2 0.564284 15.354944
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= 0.564284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513367 13.969420
2 0.564254 15.354132
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.818281582393709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5436 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3793 %
||T1||/||T2|| : 0.0739
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 | | -0.049245 |
| 3 2 | 1 1 | 10 | | -0.049245 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489392 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471676 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489392 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.014746
Printed all double excitations greater than 0.199456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6332 %
Double Excitation Contribution (+/-): 0.2474 % / 98.1193 %
||T1||/||T2|| : 0.1289
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 | | 0.087243 |
| 3 2 | 1 1 | 10 | | -0.087243 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.312912 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.455852 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.450362 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.455852 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.450362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.025560
Printed all double excitations greater than 0.198360
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514653 14.004413
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514621 14.003543
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.867914795602729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5473 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3756 %
||T1||/||T2|| : 0.0742
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 | | -0.049425 |
| 3 2 | 1 1 | 10 | | -0.049425 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489372 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.471616 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489372 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.471616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.014796
Printed all double excitations greater than 0.199452
*******************************************************************************
--------------------------
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= 0.663483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034355143 8.2569003628
2 0.4716910872 12.8353674033
3 0.6549247194 17.8214081695
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.079100045239798
@@ 5 2 -108.910844472310131
@@ 5 3 -108.727610840100340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8706 %
Double Excitation Contribution : 4.1294 %
||T1||/||T2|| : 4.8183
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 | | 0.685704 |
| 7 3 | 1 1 | 51 | | -0.685704 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067841 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052380 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.067841 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195827
Printed all double excitations greater than 0.040642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2777 %
Double Excitation Contribution : 3.7223 %
||T1||/||T2|| : 5.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | -0.213444 |
| 6 2 | 1 1 | 43 | | 0.649053 |
| 7 3 | 1 1 | 51 | | 0.649053 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047215 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054349 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.047215 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0781 %
Double Excitation Contribution : 7.9219 %
||T1||/||T2|| : 3.4093
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 | | 0.934095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.066719 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.073208 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097526 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097526 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058431 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057854 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058431 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191915
Printed all double excitations greater than 0.056292
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= 0.654925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303533 8.259546
2 0.471956 12.842586
3 0.654956 17.822267
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.727579265451681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8715 %
Double Excitation Contribution : 4.1285 %
||T1||/||T2|| : 4.8189
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 | | 0.685703 |
| 7 3 | 1 1 | 51 | | -0.685703 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067807 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052359 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.067807 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2777 %
Double Excitation Contribution : 3.7223 %
||T1||/||T2|| : 5.0857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | -0.213602 |
| 6 2 | 1 1 | 43 | | 0.648978 |
| 7 3 | 1 1 | 51 | | 0.648978 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.047181 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054340 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.047181 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0839 %
Double Excitation Contribution : 7.9161 %
||T1||/||T2|| : 3.4106
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 | | 0.934119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.066685 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.073177 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.097476 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.097476 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.058400 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057836 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.058400 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191921
Printed all double excitations greater than 0.056271
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= 0.471956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305431 8.311188
2 0.476961 12.978763
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= 0.476961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305385 8.309945
2 0.476839 12.975459
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= 0.476839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305386 8.309976
2 0.476842 12.975535
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.905693424679683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9009 %
Double Excitation Contribution : 4.0991 %
||T1||/||T2|| : 4.8369
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 | | 0.685733 |
| 7 3 | 1 1 | 51 | | -0.685733 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.040919 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.040919 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.066687 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.052008 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.066687 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.052008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195858
Printed all double excitations greater than 0.040492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2740 %
Double Excitation Contribution : 3.7260 %
||T1||/||T2|| : 5.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 30 | | -0.216901 |
| 6 2 | 1 1 | 43 | | 0.647432 |
| 7 3 | 1 1 | 51 | | 0.647432 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.046435 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.054128 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.046435 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.054128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.196239
Printed all double excitations greater than 0.038606
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306904 8.351272
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306892 8.350946
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.075643948952461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9241 %
Double Excitation Contribution : 4.0759 %
||T1||/||T2|| : 4.8513
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 | | 0.685760 |
| 7 3 | 1 1 | 51 | | -0.685760 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.041240 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.041240 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.065828 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051737 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.065828 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.051737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040378
*******************************************************************************
--------------------------
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= 0.620464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2024033492 5.5076752999
2 0.2480791308 6.7505765433
3 0.6124623532 16.6659484066
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.180132210371568
@@ 5 2 -109.134456428725315
@@ 5 3 -108.770073206367385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4821 %
||T1||/||T2|| : 12.4131
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 | | 0.690772 |
| 7 3 | 1 1 | 51 | | 0.690772 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004302 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005042 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003998 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003998 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004302 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005042 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003958 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003958 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008839 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003460 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003392 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005501 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003420 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004417 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011429 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003232 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005278 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004316 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005276 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003420 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003392 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003232 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005278 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004417 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004316 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005276 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003342 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004051 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008839 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009289 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004546 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010387 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003460 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003227 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011429 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005501 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003929 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003734 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003929 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003734 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003800 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011659 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003233 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003862 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011659 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003862 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007313 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003273 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005403 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003838 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003380 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004462 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003757 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003691 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005744 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003265 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005431 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007313 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005644 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003945 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012405 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004610 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004390 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005862 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008190 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012066 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008144 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003945 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003433 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005046 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012066 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011659 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003862 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003800 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011659 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003233 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003862 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003273 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005403 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003838 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003380 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004462 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003757 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003691 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005744 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007313 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003265 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005431 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007313 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012066 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005644 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008144 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012066 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003945 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003945 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012405 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004610 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004390 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005862 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008190 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003433 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005046 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003420 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003420 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004051 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010387 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003227 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009289 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004546 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5741 %
||T1||/||T2|| : 12.0522
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 | | -0.693721 |
| 7 3 | 1 1 | 51 | | 0.693721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004160 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004975 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003942 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003942 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004160 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004975 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004051 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007462 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013977 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004137 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003980 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003576 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012511 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003719 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005430 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005249 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003342 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003471 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010953 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005134 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004358 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005192 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003911 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003809 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003342 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003980 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003576 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005134 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003471 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004358 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005192 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003911 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006371 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007462 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012511 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003719 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005430 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003809 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004823 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013977 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004137 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010953 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005249 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003464 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003464 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003464 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003464 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003767 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011839 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003930 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004291 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004914 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003955 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003596 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004484 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003845 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003695 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005605 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005280 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006992 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003315 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005476 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004377 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004124 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003921 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003894 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004904 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004307 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012713 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004611 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004223 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006089 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008435 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011888 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003375 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004141 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004995 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004291 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003767 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011839 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003930 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004914 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003955 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003596 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004484 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003845 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003695 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005605 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005280 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006992 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003315 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003375 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004141 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004307 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005476 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004904 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004377 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004124 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003921 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011888 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003894 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012713 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004611 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004223 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006089 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008435 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004995 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005215 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006667 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004005 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006272 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004921 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004823 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003630 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005215 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006667 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004005 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006371 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006272 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004823 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003630 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004921 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004823 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9040 %
Double Excitation Contribution (+/-): 0.3835 % / 2.7124 %
||T1||/||T2|| : 5.5946
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 | | 0.940678 |
| 5 1 | 3 3 | 31 | | 0.200801 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048913 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048913 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.068808 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.068808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035191
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= 0.612462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202436 5.508554
2 0.248137 6.752149
3 0.612485 16.666555
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.770050913423390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.1627 % / 0.4821 %
||T1||/||T2|| : 12.4131
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 | | 0.690771 |
| 7 3 | 1 1 | 51 | | 0.690771 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004302 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005042 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003998 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003998 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004302 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005042 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003958 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003958 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008839 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003460 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003391 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005502 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003420 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004417 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011429 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003232 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005278 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004316 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005276 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003420 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003391 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003232 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005278 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004417 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004316 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005276 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003342 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004051 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008839 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009289 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004546 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010387 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003460 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003227 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011429 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005502 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003929 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003734 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003929 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003734 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003800 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011659 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003233 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003862 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011659 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003862 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007313 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003273 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005403 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003838 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003380 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004462 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003757 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003691 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005744 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003265 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005431 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007313 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005644 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003945 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012404 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004610 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004390 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005862 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008190 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012066 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008144 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003945 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003433 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005046 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012066 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011659 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003862 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003800 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011659 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003233 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003862 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003273 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005403 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003838 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003380 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004462 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003757 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003691 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005744 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007313 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003265 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005431 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007313 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012066 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005644 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008144 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012066 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003945 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003945 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012404 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004610 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004390 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005862 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008190 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003433 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005046 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003420 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003420 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004051 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010387 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003227 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009289 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004546 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3163 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5741 %
||T1||/||T2|| : 12.0522
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 | | -0.693721 |
| 7 3 | 1 1 | 51 | | 0.693721 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004160 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004975 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003942 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003942 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004160 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004975 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004051 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007462 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013977 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004137 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003980 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003576 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012511 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003719 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005430 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005249 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003342 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003471 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010953 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005134 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004358 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005192 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003911 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003809 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003342 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003980 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003576 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005134 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003471 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004358 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005192 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003911 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006371 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007462 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012511 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003719 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005430 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003809 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004823 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013977 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004137 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010953 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005249 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003464 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003464 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003464 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003464 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003767 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011839 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003930 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004291 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004914 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003955 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003596 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004484 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003845 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003695 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005605 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003651 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005280 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006992 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003315 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005476 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004377 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004124 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003921 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003894 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004904 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004307 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012713 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004611 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004223 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006089 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008435 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011888 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003375 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004141 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004995 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004291 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003767 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011839 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003930 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004914 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003955 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003596 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004484 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003845 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003695 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005605 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003651 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005280 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006992 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003315 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003375 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004141 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004307 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005476 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004904 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004377 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004124 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003921 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011888 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003894 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012713 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004611 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004223 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006089 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008435 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004995 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005215 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006667 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.004005 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006272 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004921 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004823 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007357 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003630 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005215 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006667 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.004005 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006371 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006272 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004823 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003630 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004921 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004823 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9058 %
Double Excitation Contribution (+/-): 0.3832 % / 2.7109 %
||T1||/||T2|| : 5.5963
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 | | 0.940695 |
| 5 1 | 3 3 | 31 | | 0.200797 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048892 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048892 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.068791 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.068791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035180
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= 0.248137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203888 5.548077
2 0.250533 6.817357
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= 0.250533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203881 5.547884
2 0.250521 6.817020
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.132014680139832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3612 %
Double Excitation Contribution (+/-): 0.1618 % / 0.4769 %
||T1||/||T2|| : 12.4720
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 | | 0.690623 |
| 7 3 | 1 1 | 51 | | 0.690623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003223 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004306 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005041 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003994 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003994 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004306 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005041 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003223 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003968 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003968 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008691 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003409 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003335 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005477 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003411 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004287 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011290 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003198 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005231 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004275 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005232 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003411 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003335 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003198 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005231 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004287 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004275 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005232 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003317 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004138 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008691 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009188 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004515 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010433 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003409 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003268 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011290 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005477 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003948 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003753 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003948 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003753 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003769 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011610 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003224 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003857 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011610 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003857 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007274 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003270 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005352 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003801 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003367 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004455 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003752 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003682 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005732 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003250 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005366 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007274 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003302 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005646 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004548 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003204 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003941 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012245 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004568 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004276 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005769 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008107 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012020 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003204 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008117 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003941 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003443 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005037 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012020 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011610 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003857 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003769 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011610 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003224 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003857 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003270 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005352 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003801 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003367 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004455 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003752 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003682 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005732 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007274 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003250 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005366 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007274 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003302 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003204 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012020 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005646 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004548 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003204 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008117 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012020 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003941 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003941 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012245 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004568 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004276 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005769 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008107 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003443 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005037 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003411 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003411 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004138 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010433 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003268 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009188 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004515 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
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 : 6.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3203 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5714 %
||T1||/||T2|| : 12.0886
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 | | -0.693592 |
| 7 3 | 1 1 | 51 | | 0.693592 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.004170 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004985 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003947 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003947 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004170 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004985 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | 0.004065 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004065 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007693 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.014171 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004246 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003918 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.003497 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012429 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003728 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005407 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005215 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003335 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.003369 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.010810 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005087 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004319 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005145 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | -0.003688 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.003886 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003792 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003335 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003918 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003497 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005087 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003369 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004319 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005145 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.003886 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006201 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007693 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012429 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003728 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005407 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | 0.003688 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003792 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004752 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.014171 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004246 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010810 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005215 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003483 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003483 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003483 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003483 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003741 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.011787 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003925 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.004283 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004879 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003918 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003585 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004480 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003842 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003687 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005597 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003631 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005231 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.006951 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | 0.003317 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005485 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004382 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004122 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003911 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003888 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004895 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004295 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.012579 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004577 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004089 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006004 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008364 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011833 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003380 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004134 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.004983 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.004283 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003741 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011787 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003925 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004879 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003918 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003585 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004480 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003842 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003687 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005597 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003631 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005231 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006951 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003317 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003380 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004134 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004295 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005485 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004895 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004382 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004122 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003911 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011833 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003888 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012579 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004577 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004089 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006004 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008364 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004983 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005196 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006640 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003980 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.006208 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004917 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.004802 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007326 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003597 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005196 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006640 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003980 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006201 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.006208 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004752 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003597 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004917 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.004802 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204045 5.552358
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204045 5.552345
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.178490612854105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3620 %
Double Excitation Contribution (+/-): 0.1616 % / 0.4764 %
||T1||/||T2|| : 12.4796
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 | | 0.690614 |
| 7 3 | 1 1 | 51 | | 0.690614 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003224 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.004303 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005040 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003994 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003994 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.004303 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005040 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003224 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003967 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003967 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008673 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003332 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005472 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003409 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004275 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011273 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005226 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004269 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005225 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003409 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003332 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005226 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004275 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004269 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005225 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003312 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004142 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008673 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009171 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004509 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010436 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003272 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011273 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005472 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003947 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003756 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003947 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003756 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003765 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011604 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003223 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003856 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011604 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003856 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007270 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003269 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005346 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003798 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003365 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004454 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003750 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003681 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005730 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003247 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005360 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007270 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003303 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005646 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004547 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003204 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | 0.003940 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012231 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004564 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.004267 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | -0.005762 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008100 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012015 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003204 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008111 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003940 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003444 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005035 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012015 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011604 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003856 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003765 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011604 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003223 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003856 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003269 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005346 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003798 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003365 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004454 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003750 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003681 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005730 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007270 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003247 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005360 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007270 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003303 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003204 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012015 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.005646 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004547 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003204 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008111 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012015 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003940 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003940 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012231 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004564 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004267 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005762 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008100 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003444 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005035 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003409 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003409 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004142 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010436 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003272 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009171 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004509 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
*******************************************************************************
--------------------------
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= 0.810554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887686780 7.8577954457
2 0.6681617021 18.1816047896
3 0.7343217377 19.9819109370
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.093766881518135
@@ 6 2 -108.714373857471330
@@ 6 3 -108.648213821896917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3648 %
Double Excitation Contribution : 7.6352 %
||T1||/||T2|| : 3.4781
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 | | 0.949060 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057987 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167107 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104720 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.064113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1214 %
Double Excitation Contribution : 9.8786 %
||T1||/||T2|| : 3.0204
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 | | 0.912248 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.174604 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070891 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.085079 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.068241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5929 %
Double Excitation Contribution : 69.4071 %
||T1||/||T2|| : 0.6639
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 | | -0.123922 |
| 5 2 | 1 1 | 25 | | 0.231662 |
| 6 1 | 1 2 | 9 | | -0.458464 |
| 6 1 | 1 3 | 17 | | 0.124284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.588215 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.197996 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.484685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.110622
Printed all double excitations greater than 0.166622
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= 0.734322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289113 7.867156
2 0.669011 18.204704
3 0.736946 20.053325
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= 0.736946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289102 7.866868
2 0.668984 18.203987
3 0.736861 20.051009
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.645674517366729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4252 %
Double Excitation Contribution : 7.5748 %
||T1||/||T2|| : 3.4931
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 | | 0.949370 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057804 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166307 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.104152 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3374 %
Double Excitation Contribution : 9.6626 %
||T1||/||T2|| : 3.0576
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 | | 0.913742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.170510 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070787 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084751 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.065741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190092
Printed all double excitations greater than 0.062170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8403 %
Double Excitation Contribution : 69.1597 %
||T1||/||T2|| : 0.6678
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 | | -0.125082 |
| 5 2 | 1 1 | 25 | | 0.227020 |
| 6 1 | 1 2 | 9 | | -0.462856 |
| 6 1 | 1 3 | 17 | | 0.124125 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.587386 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.197137 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.483488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.111068
Printed all double excitations greater than 0.166325
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= 0.668984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289397 7.874902
2 0.669689 18.223176
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= 0.669689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289395 7.874829
2 0.669683 18.222994
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.712852831578161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4764 %
Double Excitation Contribution : 7.5236 %
||T1||/||T2|| : 3.5059
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 | | 0.949633 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057658 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.165618 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.103671 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5099 %
Double Excitation Contribution : 9.4901 %
||T1||/||T2|| : 3.0883
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 | | 0.914957 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167165 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.070703 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.084464 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061612
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290882 7.915296
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290877 7.915172
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.091658346255159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7116 %
Double Excitation Contribution : 7.2884 %
||T1||/||T2|| : 3.5666
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 | | 0.950842 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.056947 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.162478 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.101429 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053994
*******************************************************************************
--------------------------
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= 0.784744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425119011 6.5990845157
2 0.6405946355 17.4314667499
3 0.6839059519 18.6100276198
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.140023658473154
@@ 6 2 -108.741940924031709
@@ 6 3 -108.698629607680829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3830 %
Double Excitation Contribution (+/-): 0.2971 % / 1.3199 %
||T1||/||T2|| : 7.8002
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 | | 0.977498 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034557 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.061004 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032242 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 0.3186 % / 2.2664 %
||T1||/||T2|| : 6.1389
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 | | 0.921649 |
| 5 2 | 2 1 | 26 | | 0.197458 |
| 5 2 | 3 1 | 27 | | 0.259227 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.087982 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.055659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3237 %
Double Excitation Contribution (+/-): 15.3001 % / 67.3762 %
||T1||/||T2|| : 0.4578
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 | | 0.160425 |
| 5 2 | 1 1 | 25 | | 0.203702 |
| 6 1 | 1 2 | 9 | | -0.296922 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.495708 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.374354 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.593268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.083244
Printed all double excitations greater than 0.181853
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= 0.683906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242997 6.612294
2 0.641617 17.459295
3 0.687711 18.713569
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= 0.687711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242987 6.612008
2 0.641589 17.458528
3 0.687573 18.709817
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= 0.687573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242987 6.612018
2 0.641590 17.458556
3 0.687578 18.709942
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.694957814766099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3959 %
Double Excitation Contribution (+/-): 0.2949 % / 1.3093 %
||T1||/||T2|| : 7.8319
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 | | 0.977547 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034472 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060639 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032060 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5225 %
Double Excitation Contribution (+/-): 0.3058 % / 2.1717 %
||T1||/||T2|| : 6.2740
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 | | 0.921978 |
| 5 2 | 3 1 | 27 | | 0.259549 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.084292 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.054914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1046 %
Double Excitation Contribution (+/-): 15.1354 % / 67.7599 %
||T1||/||T2|| : 0.4542
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 | | 0.163070 |
| 5 2 | 1 1 | 25 | | 0.187102 |
| 6 1 | 1 2 | 9 | | -0.303247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.495947 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.372157 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.596226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.082716
Printed all double excitations greater than 0.182094
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= 0.641590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243191 6.617565
2 0.642017 17.470160
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= 0.642017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617535
2 0.642014 17.470083
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.740521820401980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4008 %
Double Excitation Contribution (+/-): 0.2939 % / 1.3053 %
||T1||/||T2|| : 7.8442
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 | | 0.977566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034443 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060510 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031974 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5646 %
Double Excitation Contribution (+/-): 0.3010 % / 2.1344 %
||T1||/||T2|| : 6.3294
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 | | 0.922131 |
| 5 2 | 3 1 | 27 | | 0.259636 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.082800 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.054599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031211
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244781 6.660830
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244778 6.660748
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.137757561519280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4422 %
Double Excitation Contribution (+/-): 0.2866 % / 1.2712 %
||T1||/||T2|| : 7.9495
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 | | 0.977729 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034130 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059319 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.031333 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024962
*******************************************************************************
--------------------------
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= 0.810554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2887686780 7.8577954457
2 0.6681617021 18.1816047896
3 0.7343217377 19.9819109370
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.093766881518135
@@ 7 2 -108.714373857471330
@@ 7 3 -108.648213821896931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3648 %
Double Excitation Contribution : 7.6352 %
||T1||/||T2|| : 3.4781
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 | | 0.949060 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057987 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104720 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167107 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.064113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192213
Printed all double excitations greater than 0.055264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1214 %
Double Excitation Contribution : 9.8786 %
||T1||/||T2|| : 3.0204
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 | | 0.912248 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.174604 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070891 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.068241 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.085079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.189865
Printed all double excitations greater than 0.062860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5929 %
Double Excitation Contribution : 69.4071 %
||T1||/||T2|| : 0.6639
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 | | -0.123922 |
| 5 3 | 1 1 | 28 | | 0.231662 |
| 7 1 | 1 2 | 9 | | -0.458464 |
| 7 1 | 1 3 | 17 | | 0.124284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.197996 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.588215 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.484685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.110622
Printed all double excitations greater than 0.166622
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= 0.734322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289113 7.867156
2 0.669011 18.204704
3 0.736946 20.053325
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= 0.736946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289102 7.866868
2 0.668984 18.203987
3 0.736861 20.051009
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.645674517366729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4252 %
Double Excitation Contribution : 7.5748 %
||T1||/||T2|| : 3.4931
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 | | 0.949370 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057804 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.104152 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166307 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3374 %
Double Excitation Contribution : 9.6626 %
||T1||/||T2|| : 3.0576
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 | | 0.913742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.170510 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070787 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065741 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.190092
Printed all double excitations greater than 0.062170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8403 %
Double Excitation Contribution : 69.1597 %
||T1||/||T2|| : 0.6678
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 | | -0.125082 |
| 5 3 | 1 1 | 28 | | 0.227020 |
| 7 1 | 1 2 | 9 | | -0.462856 |
| 7 1 | 1 3 | 17 | | 0.124125 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.197137 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.587386 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.483488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.111068
Printed all double excitations greater than 0.166325
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= 0.668984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289397 7.874902
2 0.669689 18.223176
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= 0.669689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289395 7.874829
2 0.669683 18.222994
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.712852831578161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4764 %
Double Excitation Contribution : 7.5236 %
||T1||/||T2|| : 3.5059
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 | | 0.949633 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.057658 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.103671 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.165618 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5099 %
Double Excitation Contribution : 9.4901 %
||T1||/||T2|| : 3.0883
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 | | 0.914957 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167165 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.070703 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063689 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.084464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.190273
Printed all double excitations greater than 0.061612
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290882 7.915296
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290877 7.915172
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.091658346255173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7116 %
Double Excitation Contribution : 7.2884 %
||T1||/||T2|| : 3.5666
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 | | 0.950842 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | 0.056947 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.101429 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.162478 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053994
*******************************************************************************
--------------------------
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= 0.784744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425119011 6.5990845157
2 0.6405946355 17.4314667499
3 0.6839059519 18.6100276198
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.140023658473154
@@ 7 2 -108.741940924031695
@@ 7 3 -108.698629607680843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3830 %
Double Excitation Contribution (+/-): 0.2971 % / 1.3199 %
||T1||/||T2|| : 7.8002
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 | | 0.977498 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032242 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.061004 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034557 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 0.3186 % / 2.2664 %
||T1||/||T2|| : 6.1389
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 | | 0.921649 |
| 5 3 | 2 1 | 29 | | 0.197458 |
| 5 3 | 3 1 | 30 | | 0.259227 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.087982 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.055659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3237 %
Double Excitation Contribution (+/-): 15.3001 % / 67.3762 %
||T1||/||T2|| : 0.4578
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 | | 0.160425 |
| 5 3 | 1 1 | 28 | | 0.203702 |
| 7 1 | 1 2 | 9 | | -0.296922 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.374354 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.495708 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.593268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.083244
Printed all double excitations greater than 0.181853
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= 0.683906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242997 6.612294
2 0.641617 17.459295
3 0.687711 18.713569
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= 0.687711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242987 6.612008
2 0.641589 17.458528
3 0.687573 18.709817
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= 0.687573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242987 6.612018
2 0.641590 17.458556
3 0.687578 18.709942
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.694957814766099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3959 %
Double Excitation Contribution (+/-): 0.2949 % / 1.3093 %
||T1||/||T2|| : 7.8319
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 | | 0.977547 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032060 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060639 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034472 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5225 %
Double Excitation Contribution (+/-): 0.3058 % / 2.1717 %
||T1||/||T2|| : 6.2740
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 | | 0.921978 |
| 5 3 | 3 1 | 30 | | 0.259549 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.084292 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.054914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1046 %
Double Excitation Contribution (+/-): 15.1354 % / 67.7599 %
||T1||/||T2|| : 0.4542
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 | | 0.163070 |
| 5 3 | 1 1 | 28 | | 0.187102 |
| 7 1 | 1 2 | 9 | | -0.303247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.372157 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.495947 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.596226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.082716
Printed all double excitations greater than 0.182094
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= 0.641590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243191 6.617565
2 0.642017 17.470160
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= 0.642017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243190 6.617535
2 0.642014 17.470083
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.740521820401966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4008 %
Double Excitation Contribution (+/-): 0.2939 % / 1.3053 %
||T1||/||T2|| : 7.8442
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 | | 0.977566 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031974 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060510 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034443 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.025292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5646 %
Double Excitation Contribution (+/-): 0.3010 % / 2.1344 %
||T1||/||T2|| : 6.3294
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 | | 0.922131 |
| 5 3 | 3 1 | 30 | | 0.259636 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.082800 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.054599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031211
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244781 6.660830
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244778 6.660748
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.137757561519294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4422 %
Double Excitation Contribution (+/-): 0.2866 % / 1.2712 %
||T1||/||T2|| : 7.9495
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 | | 0.977729 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.031333 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059319 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034130 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024962
*******************************************************************************
--------------------------
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= 0.909437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834584275 7.7132961796
2 0.3002179799 8.1693467971
3 0.8886613124 24.1817044050
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.099077131999763
@@ 8 2 -109.082317579674097
@@ 8 3 -108.493874247123316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3803 %
Double Excitation Contribution : 2.6197 %
||T1||/||T2|| : 6.0969
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 | | -0.689739 |
| 7 2 | 1 1 | 10 | | 0.689739 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007373 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007373 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007507 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009379 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007507 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009379 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007392 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012329 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006983 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007392 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013016 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008113 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021953 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015404 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009544 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016456 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022968 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007954 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009544 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014671 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014336 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013016 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008113 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016456 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022968 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007954 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009544 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021953 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015404 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009544 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014671 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012329 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006983 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014336 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006513 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006513 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023084 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007611 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023084 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007611 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009392 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008123 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009208 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007478 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007597 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010997 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014185 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014185 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008581 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008581 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009846 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009846 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008193 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008193 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007928 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024138 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007928 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010528 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024138 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023084 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007611 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023084 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007611 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014185 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009392 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008123 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009208 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007478 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007597 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010997 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014185 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009846 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008193 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008581 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008581 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009846 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008193 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024138 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024138 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007928 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007928 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010528 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013016 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011123 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009544 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010353 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.006502 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007400 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008113 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016719 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006650 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010443 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008079 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007546 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014671 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018726 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018687 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009544 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010225 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.006502 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007400 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008113 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011123 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013016 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009544 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018687 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009544 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010443 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018726 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016719 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008079 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007546 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014671 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006650 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010225 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.006474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8211 %
Double Excitation Contribution : 4.1789 %
||T1||/||T2|| : 4.7885
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 | | 0.685651 |
| 7 2 | 1 1 | 10 | | 0.685651 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069835 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052915 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069835 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4169 %
Double Excitation Contribution : 22.5831 %
||T1||/||T2|| : 1.8515
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 | | 0.615905 |
| 7 2 | 2 1 | 11 | | 0.615885 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117623 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117620 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.139799 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.139795 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.131462 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.113159 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.112760 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.113164 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.131465 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.112763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.175974
Printed all double excitations greater than 0.095043
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= 0.888661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283745 7.721092
2 0.300526 8.177732
3 0.888961 24.189871
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= 0.888961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283741 7.720986
2 0.300522 8.177617
3 0.888957 24.189762
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.493578119191341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3793 %
Double Excitation Contribution : 2.6207 %
||T1||/||T2|| : 6.0957
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 | | -0.689726 |
| 7 2 | 1 1 | 10 | | 0.689726 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007375 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007375 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007510 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009386 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007510 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009386 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007397 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012328 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006988 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007397 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013014 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008112 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021980 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015444 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009543 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016477 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023001 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007969 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009543 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014669 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014335 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013014 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008112 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016477 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023001 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007969 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009543 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021980 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015444 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009543 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014669 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012328 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006988 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014335 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006520 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006520 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023080 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007611 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023080 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007611 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009389 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008119 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009209 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007478 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007597 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010997 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014184 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014184 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008580 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008580 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009847 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009847 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008194 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008194 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007928 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024136 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007928 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010526 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024136 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023080 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007611 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023080 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007611 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014184 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009389 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008119 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009209 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007478 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007597 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010997 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014184 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009847 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008194 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008580 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008580 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009847 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008194 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024136 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024136 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007928 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007928 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010526 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013014 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011164 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009543 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010345 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.006488 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007390 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008112 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016708 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006648 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010439 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.008066 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007534 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014669 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018715 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018721 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009543 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010218 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.006488 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007390 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008112 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011164 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013014 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009543 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018721 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009543 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010439 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018715 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016708 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.008066 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007534 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014669 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006648 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010218 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.006475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8260 %
Double Excitation Contribution : 4.1740 %
||T1||/||T2|| : 4.7914
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 | | 0.685656 |
| 7 2 | 1 1 | 10 | | 0.685656 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.069642 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052860 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.069643 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6931 %
Double Excitation Contribution : 22.3069 %
||T1||/||T2|| : 1.8663
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 | | 0.616926 |
| 7 2 | 2 1 | 11 | | 0.616913 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.117605 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.117604 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.138673 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.138671 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.131460 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.112225 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.112685 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.112231 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.131462 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.112686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.176287
Printed all double excitations greater than 0.094460
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= 0.300522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289729 7.883925
2 0.306944 8.352363
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= 0.306944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289682 7.882650
2 0.306890 8.350910
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.075645259503560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3644 %
Double Excitation Contribution : 2.6356 %
||T1||/||T2|| : 6.0780
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 | | -0.689415 |
| 7 2 | 1 1 | 10 | | 0.689415 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007432 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007432 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007579 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009456 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007579 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009456 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007439 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012316 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007059 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007439 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012949 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008042 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022634 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016149 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009511 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016961 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023537 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008233 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009511 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014590 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014372 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012949 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008042 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016961 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023537 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008233 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009511 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022634 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016149 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009511 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014590 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012316 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007059 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014372 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006609 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006609 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022971 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007602 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022971 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007602 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009275 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007975 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009184 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007462 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007588 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010970 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014088 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014088 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008560 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008560 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006498 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009859 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009859 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008209 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008209 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007917 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024028 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006498 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007917 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010496 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024028 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022971 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007602 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022971 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007602 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014088 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009275 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007975 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009184 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007462 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007588 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010970 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014088 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006498 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009859 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008209 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006498 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008560 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008560 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009859 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008209 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024028 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024028 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007917 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007917 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010496 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012949 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011968 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009511 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010182 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007112 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008042 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016491 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006600 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010348 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007727 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007168 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014590 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018547 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019357 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009511 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010045 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007112 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008042 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011968 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012949 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009511 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019357 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009511 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010348 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018547 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016491 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007727 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007168 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014590 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006600 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010045 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9239 %
Double Excitation Contribution : 4.0761 %
||T1||/||T2|| : 4.8511
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 | | 0.685759 |
| 7 2 | 1 1 | 10 | | 0.685759 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.065823 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051746 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.065823 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040379
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289810 7.886143
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289809 7.886118
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.092726062846793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3643 %
Double Excitation Contribution : 2.6357 %
||T1||/||T2|| : 6.0779
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 | | -0.689412 |
| 7 2 | 1 1 | 10 | | 0.689412 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007433 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007433 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.007579 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | -0.009459 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.007579 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | 0.009459 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.007440 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012316 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007059 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.007440 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012949 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008041 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022642 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016152 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009511 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.016965 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023541 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008238 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009511 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014590 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014372 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012949 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008041 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.016965 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023541 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008238 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009511 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022642 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016152 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009511 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014590 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012316 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007059 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014372 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006612 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006612 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022970 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007602 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022970 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007602 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009273 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007973 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009182 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007461 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007588 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010969 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014086 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014086 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008558 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008558 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006499 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | 0.009859 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | 0.009859 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008209 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008209 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.007917 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024028 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006499 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007917 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010497 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024028 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022970 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007602 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022970 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007602 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014086 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009273 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007973 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009182 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007461 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007588 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010969 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014086 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006499 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | 0.009859 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008209 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006499 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008558 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008558 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | -0.009859 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008209 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024028 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024028 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007917 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.007917 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010497 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012949 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011972 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009511 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010179 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.007106 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008041 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016487 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006600 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010347 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.007726 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007165 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014590 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018543 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019361 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009511 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010042 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.007106 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008041 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011972 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012949 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009511 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019361 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009511 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010347 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018543 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016487 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.007726 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007165 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014590 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006600 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010042 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006494
*******************************************************************************
--------------------------
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= 0.815914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463937218 6.7047142312
2 0.2758506108 7.5062769550
3 0.7050211338 19.1846009477
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.136141837735948
@@ 8 2 -109.106684948752076
@@ 8 3 -108.677514425758901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3141 %
Double Excitation Contribution (+/-): 0.1105 % / 0.5754 %
||T1||/||T2|| : 12.0327
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 | | 0.693812 |
| 7 2 | 1 1 | 10 | | 0.693812 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004041 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004041 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004152 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004965 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004152 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004965 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003938 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007091 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003938 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003346 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006422 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006933 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011907 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009351 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003550 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003776 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003346 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006485 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011907 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004869 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009351 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003550 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006422 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006933 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007091 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003776 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003451 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003450 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003451 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003450 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011869 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003933 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003782 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004295 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004932 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003977 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003602 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004486 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003846 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003699 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005610 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007017 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003672 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005311 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004314 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012798 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004632 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005467 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004372 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003372 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004144 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004907 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004124 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004312 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006141 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008477 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004835 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003926 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003897 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005001 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011919 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003782 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004295 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011869 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003933 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007017 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004932 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003977 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003602 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004486 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003846 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003699 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005610 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003672 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005311 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005467 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004907 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004372 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004124 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003372 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004314 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003926 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004144 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004835 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011919 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003897 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012798 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004632 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004312 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006141 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008477 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005001 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005226 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006682 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005157 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004924 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004383 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005220 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003542 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004021 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005133 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005270 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005449 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.004019 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003627 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007374 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009118 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006200 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005164 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003542 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004021 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006485 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004869 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005157 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005226 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006682 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004924 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005449 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006200 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005270 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009118 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005133 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.004019 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003627 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007374 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005164 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004383 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7908 %
Double Excitation Contribution (+/-): 0.1355 % / 1.0737 %
||T1||/||T2|| : 9.0388
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 | | 0.694353 |
| 7 2 | 1 1 | 10 | | -0.694353 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035591 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026849 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035591 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0424 %
Double Excitation Contribution (+/-): 0.6491 % / 97.3085 %
||T1||/||T2|| : 0.1444
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 | | 0.071666 |
| 8 1 | 1 3 | 7 | | -0.117771 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679269 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.028582
Printed all double excitations greater than 0.197947
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= 0.705021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247392 6.731892
2 0.277130 7.541102
3 0.708780 19.286874
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= 0.708780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247363 6.731079
2 0.277095 7.540140
3 0.708655 19.283489
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= 0.708655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247364 6.731106
2 0.277096 7.540172
3 0.708659 19.283596
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.673876433361997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1100 % / 0.5746 %
||T1||/||T2|| : 12.0440
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 | | 0.693759 |
| 7 2 | 1 1 | 10 | | 0.693759 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004047 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004047 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004158 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004970 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004158 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004970 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003940 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007079 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003940 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003344 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006461 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006986 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011913 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009387 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003565 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003777 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003344 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006420 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011913 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004840 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009387 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003565 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006461 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006986 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007079 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003777 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003460 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003459 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003460 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003459 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011850 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003931 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003773 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004293 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004921 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003964 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003599 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004485 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003846 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005607 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007001 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003662 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005295 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003313 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004310 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012746 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004619 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005471 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004375 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003374 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004142 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004905 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004125 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004258 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006108 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008451 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004827 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003923 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003895 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004997 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011899 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003773 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004293 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011850 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003931 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007001 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004921 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003964 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003599 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004485 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003846 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005607 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003662 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005295 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003313 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005471 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004905 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004375 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004125 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003374 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004310 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003923 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004142 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004827 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011899 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003895 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012746 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004619 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004258 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006108 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008451 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004997 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005220 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006673 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005211 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004922 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004370 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005203 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003508 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004011 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005115 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005257 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005362 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003996 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003597 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007364 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009089 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006252 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005150 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003508 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004011 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006420 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004840 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005211 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005220 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006673 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004922 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005362 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006252 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005257 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009089 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005115 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003996 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003597 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007364 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005150 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004370 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8006 %
Double Excitation Contribution (+/-): 0.1349 % / 1.0645 %
||T1||/||T2|| : 9.0762
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 | | 0.694333 |
| 7 2 | 1 1 | 10 | | -0.694333 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035092 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026710 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035092 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0757 %
Double Excitation Contribution (+/-): 0.6440 % / 97.2803 %
||T1||/||T2|| : 0.1456
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 | | 0.072608 |
| 8 1 | 1 3 | 7 | | -0.118564 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679115 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.028815
Printed all double excitations greater than 0.197913
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= 0.277096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250369 6.812892
2 0.280937 7.644692
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= 0.280937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250349 6.812339
2 0.280913 7.644034
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.101622454237386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.1083 % / 0.5716 %
||T1||/||T2|| : 12.0858
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 | | 0.693600 |
| 7 2 | 1 1 | 10 | | 0.693600 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004064 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004064 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004170 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004985 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004170 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004985 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003947 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007039 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003947 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003336 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006571 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007118 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011927 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009469 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003603 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003780 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003336 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006213 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011927 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004756 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009469 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003603 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006571 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007118 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007039 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003780 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003482 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003482 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003482 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003482 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011790 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003925 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003743 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004284 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004881 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003921 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003586 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004481 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003842 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003688 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005598 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006954 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003633 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005235 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003317 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004296 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012588 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004579 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005484 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004382 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003379 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004135 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004896 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004122 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004098 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006009 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008368 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004803 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003912 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003888 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004984 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011836 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003743 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004284 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011790 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003925 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006954 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004881 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003921 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003586 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004481 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003842 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003688 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005598 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003633 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005235 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003317 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005484 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004896 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004382 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004122 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003379 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004296 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003912 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004135 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004803 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011836 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003888 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012588 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004579 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004098 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006009 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008368 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004984 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005198 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006641 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005348 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004917 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004322 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005148 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003377 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003982 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005055 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005217 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005106 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003922 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003502 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007328 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008994 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006383 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005091 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003377 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003982 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006213 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004756 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005348 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005198 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006641 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004917 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005106 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006383 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005217 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008994 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005055 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003922 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003502 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007328 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005091 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004322 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8302 %
Double Excitation Contribution (+/-): 0.1329 % / 1.0369 %
||T1||/||T2|| : 9.1914
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 | | 0.694280 |
| 7 2 | 1 1 | 10 | | -0.694280 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.033649 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026282 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.033649 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021632
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250522 6.817046
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250521 6.817021
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.132014631096254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3203 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5714 %
||T1||/||T2|| : 12.0885
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 | | 0.693594 |
| 7 2 | 1 1 | 10 | | 0.693594 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004065 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004065 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.004170 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004986 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | 0.004170 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | -0.004986 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003948 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007037 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003948 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003335 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006575 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007124 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011927 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009472 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003605 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003779 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003335 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006201 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011927 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004753 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009472 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003605 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006575 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007124 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007037 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003779 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003482 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003483 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003482 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003483 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011787 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003925 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003741 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004283 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004879 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003919 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003585 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004481 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003841 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003687 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005597 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006952 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003631 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005232 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003318 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004294 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012581 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004577 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005486 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004382 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003379 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004134 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | -0.004895 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004121 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | 0.004091 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.006005 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008365 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004802 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003911 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003888 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004983 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011834 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003741 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004283 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011787 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003925 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006952 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004879 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003919 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003585 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004481 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003841 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003687 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005597 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003631 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005232 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003318 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | 0.005486 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | 0.004895 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004382 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004121 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003379 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004294 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003911 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004134 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004802 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011834 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003888 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012581 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004577 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | 0.004091 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | -0.006005 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008365 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004983 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005196 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006640 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005354 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004917 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004319 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005144 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003371 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003980 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005051 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005215 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005093 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.003920 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003498 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007326 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008988 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006389 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005087 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003371 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003980 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006201 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004753 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005354 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005196 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006640 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004917 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005093 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006389 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005215 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008988 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005051 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.003920 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003498 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007326 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005087 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004319 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003298
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9294136322
Total MP2 energy: -109.3711933358
Total CC2 energy: -109.3827623360
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6538889 | 17.79322 | 143512.016 | 94.05 |
| ^1Ag | 2 | 0.7849300 | 21.35903 | 172272.227 | 95.23 |
| ^1Ag | 3 | 0.7941736 | 21.61056 | 174300.962 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6154346 | 16.74683 | 135072.280 | 98.14 |
| ^3Ag | 2 | 0.7435435 | 20.23285 | 163188.930 | 98.66 |
| ^3Ag | 3 | 0.7738228 | 21.05679 | 169834.475 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4936387 | 13.43259 | 108341.177 | 90.47 |
| ^1B3u | 2 | 0.6887874 | 18.74286 | 151171.362 | 96.78 |
| ^1B3u | 3 | 0.7561036 | 20.57463 | 165945.564 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4030948 | 10.96877 | 88469.086 | 98.02 |
| ^3B3u | 2 | 0.6628350 | 18.03666 | 145475.464 | 99.05 |
| ^3B3u | 3 | 0.7482677 | 20.36140 | 164225.777 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4936387 | 13.43259 | 108341.177 | 90.47 |
| ^1B2u | 2 | 0.6887874 | 18.74286 | 151171.362 | 96.78 |
| ^1B2u | 3 | 0.7561036 | 20.57463 | 165945.564 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4030948 | 10.96877 | 88469.086 | 98.02 |
| ^3B2u | 2 | 0.6628350 | 18.03666 | 145475.464 | 99.05 |
| ^3B2u | 3 | 0.7482677 | 20.36140 | 164225.777 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7949614 | 21.63200 | 174473.867 | 95.29 |
| ^1B1g | 2 | 0.8001516 | 21.77323 | 175612.978 | 95.75 |
| ^1B1g | 3 | 1.2066527 | 32.83469 | 264829.651 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7840905 | 21.33619 | 172087.978 | 98.85 |
| ^3B1g | 2 | 0.8004411 | 21.78111 | 175676.510 | 98.67 |
| ^3B1g | 3 | 1.2023871 | 32.71862 | 263893.464 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3368105 | 9.16508 | 73921.360 | 97.64 |
| ^1B1u | 2 | 0.5161670 | 14.04562 | 113285.567 | 97.21 |
| ^1B1u | 3 | 0.6536002 | 17.78536 | 143448.651 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2325338 | 6.32757 | 51035.271 | 99.48 |
| ^3B1u | 2 | 0.2750161 | 7.48357 | 60359.064 | 99.45 |
| ^3B1u | 3 | 0.6178371 | 16.81220 | 135599.573 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2970377 | 8.08281 | 65192.249 | 94.89 |
| ^1B2g | 2 | 0.7050663 | 19.18583 | 154744.160 | 96.66 |
| ^1B2g | 3 | 0.8830549 | 24.02915 | 193808.139 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2541746 | 6.91644 | 55784.874 | 98.68 |
| ^3B2g | 2 | 0.6745901 | 18.35653 | 148055.409 | 99.12 |
| ^3B2g | 3 | 0.8542728 | 23.24594 | 187491.196 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2970377 | 8.08281 | 65192.249 | 94.89 |
| ^1B3g | 2 | 0.7050663 | 19.18583 | 154744.160 | 96.66 |
| ^1B3g | 3 | 0.8830549 | 24.02915 | 193808.139 | 90.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2541746 | 6.91644 | 55784.874 | 98.68 |
| ^3B3g | 2 | 0.6745901 | 18.35653 | 148055.409 | 99.12 |
| ^3B3g | 3 | 0.8542728 | 23.24594 | 187491.196 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3138411 | 8.54005 | 68880.156 | 98.03 |
| ^1Au | 2 | 0.3368104 | 9.16508 | 73921.337 | 97.64 |
| ^1Au | 3 | 0.9388753 | 25.54810 | 206059.307 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2750160 | 7.48357 | 60359.044 | 99.45 |
| ^3Au | 2 | 0.3119572 | 8.48879 | 68466.696 | 99.27 |
| ^3Au | 3 | 0.9300991 | 25.30928 | 204133.164 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7288734712
2 ^1Ag -108.5978323097
3 ^1Ag -108.5885887107
1 ^3Ag -108.7673277414
2 ^3Ag -108.6392188529
3 ^3Ag -108.6089395228
1 ^1B3u -108.8891236077
2 ^1B3u -108.6939749221
3 ^1B3u -108.6266587076
1 ^3B3u -108.9796675149
2 ^3B3u -108.7199273465
3 ^3B3u -108.6344946327
1 ^1B2u -108.8891236077
2 ^1B2u -108.6939749221
3 ^1B2u -108.6266587076
1 ^3B2u -108.9796675149
2 ^3B2u -108.7199273465
3 ^3B2u -108.6344946327
1 ^1B1g -108.5878008992
2 ^1B1g -108.5826107273
3 ^1B1g -108.1761096489
1 ^3B1g -108.5986718077
2 ^3B1g -108.5823212526
3 ^3B1g -108.1803752312
1 ^1B1u -109.0459518353
2 ^1B1u -108.8665953064
3 ^1B1u -108.7291621840
1 ^3B1u -109.1502285275
2 ^3B1u -109.1077462040
3 ^3B1u -108.7649252175
1 ^1B2g -109.0857245891
2 ^1B2g -108.6776960584
3 ^1B2g -108.4997074696
1 ^3B2g -109.1285877444
2 ^3B2g -108.7081722518
3 ^3B2g -108.5284895823
1 ^1B3g -109.0857245891
2 ^1B3g -108.6776960584
3 ^1B3g -108.4997074696
1 ^3B3g -109.1285877444
2 ^3B3g -108.7081722518
3 ^3B3g -108.5284895823
1 ^1Au -109.0689212521
2 ^1Au -109.0459519392
3 ^1Au -108.4438870429
1 ^3Au -109.1077462946
2 ^3Au -109.0708051138
3 ^3Au -108.4526631979
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3827623360
Total CCSD energy: -109.3566539608
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5972027 | 16.25071 | 131070.835 | 2.80 |
| ^1Ag | 2 | 0.6613514 | 17.99629 | 145149.864 | 92.26 |
| ^1Ag | 3 | 0.7468925 | 20.32398 | 163923.960 | 12.53 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6221400 | 16.92929 | 136543.939 | 98.40 |
| ^3Ag | 2 | 0.7325098 | 19.93261 | 160767.323 | 97.00 |
| ^3Ag | 3 | 0.7570637 | 20.60075 | 166156.270 | 96.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4745041 | 12.91191 | 104141.606 | 79.49 |
| ^1B3u | 2 | 0.6723245 | 18.29488 | 147558.167 | 94.77 |
| ^1B3u | 3 | 0.7054790 | 19.19706 | 154834.751 | 20.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3961927 | 10.78095 | 86954.238 | 97.51 |
| ^3B3u | 2 | 0.6234508 | 16.96496 | 136831.632 | 12.06 |
| ^3B3u | 3 | 0.6472844 | 17.61351 | 142062.511 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4745041 | 12.91191 | 104141.606 | 79.49 |
| ^1B2u | 2 | 0.6723245 | 18.29488 | 147558.167 | 94.77 |
| ^1B2u | 3 | 0.7054790 | 19.19706 | 154834.751 | 20.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3961927 | 10.78095 | 86954.238 | 97.51 |
| ^3B2u | 2 | 0.6234508 | 16.96496 | 136831.632 | 12.06 |
| ^3B2u | 3 | 0.6472844 | 17.61351 | 142062.511 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6617183 | 18.00627 | 145230.377 | 0.02 |
| ^1B1g | 2 | 0.7211549 | 19.62362 | 158275.194 | 33.84 |
| ^1B1g | 3 | 0.7304393 | 19.87626 | 160312.885 | 10.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5970767 | 16.24728 | 131043.190 | 1.08 |
| ^3B1g | 2 | 0.6548005 | 17.81803 | 143712.107 | 5.95 |
| ^3B1g | 3 | 0.7034918 | 19.14298 | 154398.592 | 0.99 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3135364 | 8.53176 | 68813.286 | 96.24 |
| ^1B1u | 2 | 0.5156966 | 14.03282 | 113182.320 | 96.51 |
| ^1B1u | 3 | 0.6634833 | 18.05430 | 145617.758 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2022456 | 5.50338 | 44387.785 | 99.42 |
| ^3B1u | 2 | 0.2518872 | 6.85420 | 55282.844 | 99.36 |
| ^3B1u | 3 | 0.6204635 | 16.88367 | 136176.004 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2938012 | 7.99474 | 64481.911 | 94.17 |
| ^1B2g | 2 | 0.6854217 | 18.65127 | 150432.681 | 94.27 |
| ^1B2g | 3 | 0.8105537 | 22.05629 | 177895.974 | 48.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2468946 | 6.71834 | 54187.102 | 98.71 |
| ^3B2g | 2 | 0.6549030 | 17.82082 | 143734.601 | 98.65 |
| ^3B2g | 3 | 0.7847439 | 21.35397 | 172231.385 | 41.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2938012 | 7.99474 | 64481.911 | 94.17 |
| ^1B3g | 2 | 0.6854217 | 18.65127 | 150432.681 | 94.27 |
| ^1B3g | 3 | 0.8105537 | 22.05629 | 177895.974 | 48.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2468946 | 6.71834 | 54187.102 | 98.71 |
| ^3B3g | 2 | 0.6549030 | 17.82082 | 143734.601 | 98.65 |
| ^3B3g | 3 | 0.7847439 | 21.35397 | 172231.385 | 41.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2947766 | 8.02128 | 64695.977 | 97.39 |
| ^1Au | 2 | 0.3135364 | 8.53176 | 68813.286 | 96.24 |
| ^1Au | 3 | 0.9094368 | 24.74704 | 199598.314 | 87.36 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2518871 | 6.85420 | 55282.832 | 99.36 |
| ^3Au | 2 | 0.2868940 | 7.80678 | 62965.957 | 98.98 |
| ^3Au | 3 | 0.8159136 | 22.20214 | 179072.339 | 3.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7594512886
2 ^1Ag -108.6953025132
3 ^1Ag -108.6097614349
1 ^3Ag -108.7345139905
2 ^3Ag -108.6241441329
3 ^3Ag -108.5995902817
1 ^1B3u -108.8821498856
2 ^1B3u -108.6843294767
3 ^1B3u -108.6511749179
1 ^3B3u -108.9604612991
2 ^3B3u -108.7332031651
3 ^3B3u -108.7093695279
1 ^1B2u -108.8821498856
2 ^1B2u -108.6843294767
3 ^1B2u -108.6511749179
1 ^3B2u -108.9604612991
2 ^3B2u -108.7332031651
3 ^3B2u -108.7093695279
1 ^1B1g -108.6949356675
2 ^1B1g -108.6354991083
3 ^1B1g -108.6262147053
1 ^3B1g -108.7595772481
2 ^3B1g -108.7018534150
3 ^3B1g -108.6531622072
1 ^1B1u -109.0431175556
2 ^1B1u -108.8409573616
3 ^1B1u -108.6931706322
1 ^3B1u -109.1544083304
2 ^3B1u -109.1047667881
3 ^3B1u -108.7361904287
1 ^1B2g -109.0628527538
2 ^1B2g -108.6712322253
3 ^1B2g -108.5461002539
1 ^3B2g -109.1097593575
2 ^3B2g -108.7017509272
3 ^3B2g -108.5719100245
1 ^1B3g -109.0628527538
2 ^1B3g -108.6712322253
3 ^1B3g -108.5461002539
1 ^3B3g -109.1097593575
2 ^3B3g -108.7017509272
3 ^3B3g -108.5719100245
1 ^1Au -109.0618773990
2 ^1Au -109.0431175593
3 ^1Au -108.4472171193
1 ^3Au -109.1047668430
2 ^3Au -109.0697599504
3 ^3Au -108.5407403434
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3566539608
Total CC3 energy: -109.3825355595
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5118881 | 13.92918 | 112346.449 | 1.38 |
| ^1Ag | 2 | 0.6305305 | 17.15761 | 138385.444 | 26.54 |
| ^1Ag | 3 | 0.6610911 | 17.98920 | 145092.724 | 85.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6155555 | 16.75012 | 135098.819 | 97.95 |
| ^3Ag | 2 | 0.6790627 | 18.47824 | 149037.028 | 33.06 |
| ^3Ag | 3 | 0.7339654 | 19.97221 | 161086.782 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4538089 | 12.34877 | 99599.532 | 62.47 |
| ^1B3u | 2 | 0.6049755 | 16.46222 | 132776.773 | 28.33 |
| ^1B3u | 3 | 0.6489177 | 17.65795 | 142420.968 | 36.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3921951 | 10.67217 | 86076.874 | 95.86 |
| ^3B3u | 2 | 0.5208748 | 14.17372 | 114318.793 | 3.67 |
| ^3B3u | 3 | 0.5722746 | 15.57238 | 125599.748 | 12.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4538089 | 12.34877 | 99599.532 | 62.47 |
| ^1B2u | 2 | 0.6049755 | 16.46222 | 132776.773 | 28.33 |
| ^1B2u | 3 | 0.6489177 | 17.65795 | 142420.968 | 36.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3921951 | 10.67217 | 86076.874 | 95.86 |
| ^3B2u | 2 | 0.5208748 | 14.17372 | 114318.793 | 3.67 |
| ^3B2u | 3 | 0.5722746 | 15.57238 | 125599.748 | 12.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5813731 | 15.81997 | 127596.638 | 0.02 |
| ^1B1g | 2 | 0.6103805 | 16.60930 | 133963.023 | 0.41 |
| ^1B1g | 3 | 0.6507823 | 17.70869 | 142830.196 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5146208 | 14.00354 | 112946.201 | 0.55 |
| ^3B1g | 2 | 0.5642540 | 15.35413 | 123839.432 | 1.63 |
| ^3B1g | 3 | 0.5909065 | 16.07938 | 129688.977 | 0.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3068916 | 8.35095 | 67354.922 | 95.92 |
| ^1B1u | 2 | 0.4768421 | 12.97553 | 104654.751 | 96.27 |
| ^1B1u | 3 | 0.6549563 | 17.82227 | 143746.290 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2040449 | 5.55235 | 44782.689 | 99.36 |
| ^3B1u | 2 | 0.2505209 | 6.81702 | 54982.977 | 99.32 |
| ^3B1u | 3 | 0.6124846 | 16.66656 | 134424.841 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2908772 | 7.91517 | 63840.169 | 92.71 |
| ^1B2g | 2 | 0.6696827 | 18.22299 | 146978.368 | 90.51 |
| ^1B2g | 3 | 0.7368610 | 20.05101 | 161722.304 | 30.84 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2447780 | 6.66075 | 53722.560 | 98.44 |
| ^3B2g | 2 | 0.6420137 | 17.47008 | 140905.727 | 97.56 |
| ^3B2g | 3 | 0.6875777 | 18.70994 | 150905.871 | 17.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2908772 | 7.91517 | 63840.169 | 92.71 |
| ^1B3g | 2 | 0.6696827 | 18.22299 | 146978.368 | 90.51 |
| ^1B3g | 3 | 0.7368610 | 20.05101 | 161722.304 | 30.84 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2447780 | 6.66075 | 53722.560 | 98.44 |
| ^3B3g | 2 | 0.6420137 | 17.47008 | 140905.727 | 97.56 |
| ^3B3g | 3 | 0.6875777 | 18.70994 | 150905.871 | 17.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2898095 | 7.88612 | 63605.832 | 97.36 |
| ^1Au | 2 | 0.3068903 | 8.35091 | 67354.635 | 95.92 |
| ^1Au | 3 | 0.8889574 | 24.18976 | 195103.605 | 77.69 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2505209 | 6.81702 | 54982.988 | 99.32 |
| ^3Au | 2 | 0.2809131 | 7.64403 | 61653.300 | 98.83 |
| ^3Au | 3 | 0.7086591 | 19.28360 | 155532.699 | 2.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8706474683
2 ^1Ag -108.7520050746
3 ^1Ag -108.7214444610
1 ^3Ag -108.7669800407
2 ^3Ag -108.7034728907
3 ^3Ag -108.6485701699
1 ^1B3u -108.9287266946
2 ^1B3u -108.7775600602
3 ^1B3u -108.7336178774
1 ^3B3u -108.9903404612
2 ^3B3u -108.8616608068
3 ^3B3u -108.8102609925
1 ^1B2u -108.9287266946
2 ^1B2u -108.7775600602
3 ^1B2u -108.7336178774
1 ^3B2u -108.9903404612
2 ^3B2u -108.8616608068
3 ^3B2u -108.8102609925
1 ^1B1g -108.8011624938
2 ^1B1g -108.7721551080
3 ^1B1g -108.7317532971
1 ^3B1g -108.8679147956
2 ^3B1g -108.8182815824
3 ^3B1g -108.7916290954
1 ^1B1u -109.0756439490
2 ^1B1u -108.9056934247
3 ^1B1u -108.7275792655
1 ^3B1u -109.1784906129
2 ^3B1u -109.1320146801
3 ^3B1u -108.7700509134
1 ^1B2g -109.0916583463
2 ^1B2g -108.7128528316
3 ^1B2g -108.6456745174
1 ^3B2g -109.1377575615
2 ^3B2g -108.7405218204
3 ^3B2g -108.6949578148
1 ^1B3g -109.0916583463
2 ^1B3g -108.7128528316
3 ^1B3g -108.6456745174
1 ^3B3g -109.1377575615
2 ^3B3g -108.7405218204
3 ^3B3g -108.6949578148
1 ^1Au -109.0927260628
2 ^1Au -109.0756452595
3 ^1Au -108.4935781192
1 ^3Au -109.1320146311
2 ^3Au -109.1016224542
3 ^3Au -108.6738764334
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12418.974 3653.719
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 27 minutes 0 seconds
Total wall time used in DALTON: 1 hour 0 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 09:34:17 2019
Host name : nazare087.cluster
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