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BSE-PES/Data/diatomics/F2/TZ/f2_f2-24.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 10:09:29 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.20000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ 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 9 | 3 1 1 0 2 1 1 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 18 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 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000014
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.997388
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000297
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999158
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999484
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999434
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999437
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.755079625068 4.41D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614
2.03237469 2.63681963 3.22731358 3.96442097 6.55290860
6.98231654 8.70139436 8.88812243 10.07478513 13.41493860
22.08305980
2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
7.28553718 8.78529993 8.87730858
3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
7.28553718 8.78529993 8.87730858
4 B1g 2.03237469 6.98231654 8.70139436
5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631
2.37723522 3.19284142 3.47691412 5.83036455 7.61121916
8.85479485 8.90271489 9.45693474 12.36485327 14.53611234
22.38162025
6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
8.19437924 9.04679340 9.69067072
7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
8.19437924 9.04679340 9.69067072
8 Au 2.37723522 7.61121916 8.90271489
E(LUMO) : 0.22558505 au (symmetry 5)
- E(HOMO) : -0.63158470 au (symmetry 6)
------------------------------------------
gap : 0.85716975 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.148 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.755079625068
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.505079625068
@ Final gradient norm: 0.000000440932
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099
2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566
3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750
4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058
5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519
6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506
7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638
8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225
9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225
10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027
11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289
12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289
13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829
14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506
15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506
16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398
Orbital 8 9 10 11 12 13
1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217
2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425
3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063
4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262
5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865
6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537
7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326
8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385
9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385
10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511
11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040
12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040
13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400
14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376
15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376
16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
Orbital 8
1 F :px 0.0848
2 F :px 2.5359
3 F :px -0.3551
4 F :dxz 0.4730
5 F :dxz -0.1838
6 F :fxxx -0.4368
7 F :fxyy -0.4368
8 F :fxzz -0.4415
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
Orbital 8
1 F :py 0.0848
2 F :py 2.5359
3 F :py -0.3551
4 F :dyz 0.4730
5 F :dyz -0.1838
6 F :fxxy -0.4368
7 F :fyyy -0.4368
8 F :fyzz -0.4415
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0104 0.0422 0.8129
2 F :dxy 0.6826 0.0301 -0.3811
3 F :fxyz -0.0170 0.6921 -0.0522
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528
2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596
3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142
4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717
5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319
6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463
7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096
8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253
9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253
10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059
11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009
12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009
13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790
14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832
15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832
16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909
Orbital 8 9 10 11 12
1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000
2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000
3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000
4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000
5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000
6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000
7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000
8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090
9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090
10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000
11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246
12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246
13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000
14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622
15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622
16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
Orbital 8
1 F :px 0.3323
2 F :px -1.7296
3 F :px -0.0388
4 F :dxz -0.6752
5 F :dxz 0.6965
6 F :fxxx 0.3065
7 F :fxyy 0.3065
8 F :fxzz -0.1048
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
Orbital 8
1 F :py 0.3323
2 F :py -1.7296
3 F :py -0.0388
4 F :dyz -0.6752
5 F :dyz 0.6965
6 F :fxxy 0.3065
7 F :fyyy 0.3065
8 F :fyzz -0.1048
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0015 -0.1189 -0.8179
2 F :dxy 0.7396 0.0153 0.4492
3 F :fxyz 0.0086 0.7123 -0.1244
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:09:29 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2969321602602122
Iter. 1: Coupled cluster CC2 energy : -199.2969082434895256
Iter. 2: Coupled cluster CC2 energy : -199.3017809719240745
Iter. 3: Coupled cluster CC2 energy : -199.3023872267433489
Iter. 4: Coupled cluster CC2 energy : -199.3023324462779442
Iter. 5: Coupled cluster CC2 energy : -199.3023276580331071
Iter. 6: Coupled cluster CC2 energy : -199.3023337727591695
Iter. 7: Coupled cluster CC2 energy : -199.3023333844938065
Iter. 8: Coupled cluster CC2 energy : -199.3023333660522098
Iter. 9: Coupled cluster CC2 energy : -199.3023333655558815
CC2 energy converged to within 0.10D-07 is -199.302333365556
Final 2-norm of the CC vector function: 5.54218462D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total MP2 energy: -199.2969321603
Total CC2 energy: -199.3023333656
+--------------------------------------------+
! 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: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0543495463 28.6903105966
2 1.1031589491 30.0184820089
3 1.1224624113 30.5437559341
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.247983819231791
@@ 1 2 -198.199174416445572
@@ 1 3 -198.179870954293108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0421 %
Double Excitation Contribution : 5.9579 %
||T1||/||T2|| : 3.9730
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 | | -0.387177 |
| 5 5 | 1 2 | 68 | | 0.859015 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.083534 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.107074 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.076748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8914 %
Double Excitation Contribution : 3.1086 %
||T1||/||T2|| : 5.5829
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 | | -0.205090 |
| 3 3 | 1 1 | 47 | | 0.205090 |
| 6 6 | 1 1 | 82 | | -0.664534 |
| 7 7 | 1 1 | 89 | | 0.664534 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037059 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037059 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.060237 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.060237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2234 %
Double Excitation Contribution : 3.7766 %
||T1||/||T2|| : 5.0477
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 | | 0.877653 |
| 5 5 | 1 2 | 68 | | 0.357582 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.066085 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.064024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038867
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9647111881 26.2511267910
2 1.0187071565 27.7204318334
3 1.0673674712 29.0445463529
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.337622177457035
@@ 1 2 -198.283626209039483
@@ 1 3 -198.234965894325569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9416 %
Double Excitation Contribution (+/-): 0.2403 % / 0.8181 %
||T1||/||T2|| : 9.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.878830 |
| 6 6 | 1 1 | 82 | | -0.245634 |
| 7 7 | 1 1 | 89 | | -0.245634 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.033225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2199 %
Double Excitation Contribution (+/-): 0.3288 % / 0.4513 %
||T1||/||T2|| : 11.2777
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 | | 0.470976 |
| 2 2 | 1 1 | 40 | | -0.326741 |
| 3 3 | 1 1 | 47 | | -0.326741 |
| 5 5 | 1 2 | 68 | | 0.332649 |
| 6 6 | 1 1 | 82 | | -0.453178 |
| 7 7 | 1 1 | 89 | | -0.453178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006507 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007556 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007479 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.004880 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007556 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007479 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.004880 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005352 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016825 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.005744 |
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004162 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004004 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.010330 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004350 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006447 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004660 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004004 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.010330 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004350 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006447 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004660 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.007586 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.003622 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004380 |
| 6 2 6 2 | 1 2 1 1 | 82 41 | (+) 3362 | 0.003699 |
| 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | -0.003642 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.010820 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.003622 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.010820 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004380 |
| 7 3 7 3 | 1 2 1 1 | 89 48 | (+) 3964 | 0.003699 |
| 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | -0.003642 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004119 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004603 |
| 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003961 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004119 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004603 |
| 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003961 |
| 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | 0.003782 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014239 |
| 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | 0.003782 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004108 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.004738 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.008680 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.005413 |
| 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005780 |
| 6 1 5 2 | 1 3 2 1 | 45 24 | (-) 5574 | -0.003617 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.004881 |
| 6 4 5 3 | 1 1 2 1 | 45 35 | (-) 5585 | 0.003617 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.004881 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.005598 |
| 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003660 |
| 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003660 |
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.004477 |
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.004477 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004108 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.004738 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.008680 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.005413 |
| 7 4 5 2 | 1 1 2 1 | 45 22 | (-) 7918 | 0.003617 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.004881 |
| 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005780 |
| 7 1 5 3 | 1 3 2 1 | 45 27 | (-) 7923 | 0.003617 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.004881 |
| 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003660 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.005598 |
| 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003660 |
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.004477 |
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.004477 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.008555 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.008555 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.014483 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.006098 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.014847 |
| 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 10692 | -0.003666 |
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 10788 | -0.003778 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.008803 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.015896 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.012761 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006396 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007896 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.008803 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.015896 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.012761 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006396 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007896 |
| 1 5 5 1 | 1 1 2 2 | 70 15 | (-) 12628 | 0.003783 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.011439 |
| 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.004226 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007233 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.008861 |
| 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | -0.003790 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005602 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.008861 |
| 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | -0.003790 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005602 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.007969 |
| 2 6 6 2 | 1 1 1 1 | 83 43 | (-) 13644 | 0.004673 |
| 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | 0.003797 |
| 3 6 7 2 | 1 1 1 1 | 90 43 | (-) 14246 | 0.004108 |
| 2 7 6 3 | 1 1 1 1 | 83 50 | (-) 13651 | 0.004108 |
| 3 7 7 3 | 1 1 1 1 | 90 50 | (-) 14253 | 0.004673 |
| 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | 0.003797 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.005493 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003777 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004832 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.005493 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003777 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004832 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007059 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.003789 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.005031 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.003789 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.005031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1498 %
Double Excitation Contribution (+/-): 0.2634 % / 0.5868 %
||T1||/||T2|| : 10.7991
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 | | -0.353614 |
| 3 3 | 1 1 | 47 | | 0.353614 |
| 6 6 | 1 1 | 82 | | -0.607639 |
| 7 7 | 1 1 | 89 | | 0.607639 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022306 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.021389 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.022694 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.021389 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.022694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018441
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2680568828 7.2941988287
2 0.9174173652 24.9641964053
3 1.0302713205 28.0351087434
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.034276482728558
@@ 2 2 -198.384916000358970
@@ 2 3 -198.272062045028406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6270 %
Double Excitation Contribution : 3.3730 %
||T1||/||T2|| : 5.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.968221 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.101631 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.045329 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.038019 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.040852 |
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.039423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2694 %
Double Excitation Contribution : 4.7306 %
||T1||/||T2|| : 4.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.956323 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.046427 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.089905 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047789 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.047769 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.048128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0734 %
Double Excitation Contribution : 5.9266 %
||T1||/||T2|| : 3.9841
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 | | 0.963570 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.049540 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.055687 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062262 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052822 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139934 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048689
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142148773 5.8290833291
2 0.8949843353 24.3537626096
3 1.0040912067 27.3227116077
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.088118488277132
@@ 2 2 -198.407349030261400
@@ 2 3 -198.298242158841788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9923 %
Double Excitation Contribution (+/-): 0.2654 % / 0.7423 %
||T1||/||T2|| : 9.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977235 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043895 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021462 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5138 %
Double Excitation Contribution (+/-): 0.4987 % / 0.9875 %
||T1||/||T2|| : 8.1415
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 | | -0.252658 |
| 5 6 | 2 1 | 53 | | 0.941158 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.043315 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5807 %
Double Excitation Contribution (+/-): 0.9203 % / 1.4990 %
||T1||/||T2|| : 6.3509
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 | | 0.947730 |
| 5 6 | 2 1 | 53 | | 0.216548 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.063647 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.032623 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.033250 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031108
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2680568828 7.2941988287
2 0.9174173652 24.9641964053
3 1.0302713205 28.0351087434
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.034276482728558
@@ 3 2 -198.384916000358970
@@ 3 3 -198.272062045028406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6270 %
Double Excitation Contribution : 3.3730 %
||T1||/||T2|| : 5.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.968221 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.038019 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.101631 |
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.039423 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.040852 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.045329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196598
Printed all double excitations greater than 0.036732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2694 %
Double Excitation Contribution : 4.7306 %
||T1||/||T2|| : 4.4876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.956323 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.089905 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047789 |
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.046427 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.048128 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.047769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0734 %
Double Excitation Contribution : 5.9266 %
||T1||/||T2|| : 3.9841
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 | | 0.963570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.049540 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.055687 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139934 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058622 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052822 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048689
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142148773 5.8290833291
2 0.8949843353 24.3537626096
3 1.0040912067 27.3227116077
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.088118488277132
@@ 3 2 -198.407349030261400
@@ 3 3 -198.298242158841788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9923 %
Double Excitation Contribution (+/-): 0.2654 % / 0.7423 %
||T1||/||T2|| : 9.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977235 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043895 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025611 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5138 %
Double Excitation Contribution (+/-): 0.4987 % / 0.9875 %
||T1||/||T2|| : 8.1415
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 | | -0.252658 |
| 5 7 | 2 1 | 56 | | 0.941158 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.043315 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5807 %
Double Excitation Contribution (+/-): 0.9203 % / 1.4990 %
||T1||/||T2|| : 6.3509
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 | | 0.947730 |
| 5 7 | 2 1 | 56 | | 0.216548 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.063647 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.032623 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.033250 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031108
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0990873951 29.9076893872
2 1.1031588964 30.0184805738
3 1.1544490678 31.4141571360
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.203245970499268
@@ 4 2 -198.199174469182680
@@ 4 3 -198.147884297708629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9872 %
Double Excitation Contribution : 3.0128 %
||T1||/||T2|| : 5.6738
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 | | 0.243901 |
| 3 2 | 1 1 | 10 | | -0.243897 |
| 6 7 | 1 1 | 37 | | 0.651534 |
| 7 6 | 1 1 | 30 | | -0.651518 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.056650 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.056648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5676 %
Double Excitation Contribution : 3.4324 %
||T1||/||T2|| : 5.3041
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 | | 0.204745 |
| 3 2 | 1 1 | 10 | | 0.204748 |
| 6 7 | 1 1 | 37 | | 0.663421 |
| 7 6 | 1 1 | 30 | | 0.663424 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.060138 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.060137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5442 %
Double Excitation Contribution : 6.4558 %
||T1||/||T2|| : 3.8066
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 | | 0.658011 |
| 3 2 | 1 1 | 10 | | 0.658259 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.055080 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.055110 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.104182 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.104223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.193437
Printed all double excitations greater than 0.050816
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0673669400 29.0445318969
2 1.0999748986 29.9318395876
3 1.1480792599 31.2408258447
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.234966425572026
@@ 4 2 -198.202358466938676
@@ 4 3 -198.154254105653280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1498 %
Double Excitation Contribution (+/-): 0.2634 % / 0.5868 %
||T1||/||T2|| : 10.7990
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 | | 0.353621 |
| 3 2 | 1 1 | 10 | | 0.353620 |
| 6 7 | 1 1 | 37 | | 0.607635 |
| 7 6 | 1 1 | 30 | | 0.607635 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.021391 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022696 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021391 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8476 %
Double Excitation Contribution (+/-): 0.3632 % / 0.7893 %
||T1||/||T2|| : 9.2614
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 | | 0.245475 |
| 3 2 | 1 1 | 10 | | -0.245474 |
| 6 7 | 1 1 | 37 | | 0.658042 |
| 7 6 | 1 1 | 30 | | -0.658039 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.027001 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.028652 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.027001 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.028652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0713 %
Double Excitation Contribution (+/-): 1.1516 % / 1.7770 %
||T1||/||T2|| : 5.7572
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 | | 0.607077 |
| 3 2 | 1 1 | 10 | | 0.607052 |
| 6 7 | 1 1 | 37 | | -0.340687 |
| 7 6 | 1 1 | 30 | | -0.340681 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049307 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049308 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.034653 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.034651 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.053468 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.053467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034227
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6670722891 18.1519603538
2 0.9592388113 26.1022158428
3 1.0354204258 28.1752230265
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.635261076480475
@@ 5 2 -198.343094554276547
@@ 5 3 -198.266912939712284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9669 %
Double Excitation Contribution : 3.0331 %
||T1||/||T2|| : 5.6541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.214334 |
| 3 7 | 1 1 | 90 | | 0.214334 |
| 5 1 | 1 3 | 29 | | 0.920309 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.085815 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196944
Printed all double excitations greater than 0.034832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0388 %
Double Excitation Contribution : 3.9612 %
||T1||/||T2|| : 4.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.690939 |
| 3 7 | 1 1 | 90 | | -0.690939 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.070836 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.070836 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.064284 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.064284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8720 %
Double Excitation Contribution : 5.1280 %
||T1||/||T2|| : 4.3013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.606521 |
| 3 7 | 1 1 | 90 | | 0.606521 |
| 5 1 | 1 3 | 29 | | -0.251403 |
| 5 1 | 2 3 | 30 | | -0.324624 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.082350 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.082350 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061378 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050211 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050211 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194805
Printed all double excitations greater than 0.045290
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4237350528 11.5304173239
2 0.8988087358 24.4578298402
3 0.9352622237 25.4497797051
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.878598312795646
@@ 5 2 -198.403524629790695
@@ 5 3 -198.367071141896218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4890 %
Double Excitation Contribution (+/-): 0.1392 % / 0.3718 %
||T1||/||T2|| : 13.9531
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 | | 0.974071 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.4732 % / 0.6422 %
||T1||/||T2|| : 9.4154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.680971 |
| 3 7 | 1 1 | 90 | | 0.680971 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.032880 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.032880 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.021413 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.028642 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.028642 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.021413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6427 %
Double Excitation Contribution (+/-): 0.4906 % / 0.8667 %
||T1||/||T2|| : 8.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.696471 |
| 3 7 | 1 1 | 90 | | 0.696471 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.034215 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.034215 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.025663 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.025663 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.032209 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4612593772 12.5515061347
2 0.8293756162 22.5684585460
3 1.0425153934 28.3682869140
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.841073988309546
@@ 6 2 -198.472957749384221
@@ 6 3 -198.259817972179462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3128 %
Double Excitation Contribution : 4.6872 %
||T1||/||T2|| : 4.5094
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 | 22 | | 0.962254 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.134661 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047798 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.055287 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048493 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6830 %
Double Excitation Contribution : 4.3170 %
||T1||/||T2|| : 4.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.970766 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.099317 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.041705 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.046550 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058687 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046149 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.046684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1462 %
Double Excitation Contribution : 3.8538 %
||T1||/||T2|| : 4.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.936872 |
| 5 2 | 2 1 | 23 | | -0.272773 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.082217 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042199 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.048681 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.042325 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039262
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4182189766 11.3803172560
2 0.8094611818 22.0265592222
3 1.0321791522 28.0870234839
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.884114388963383
@@ 6 2 -198.492872183711114
@@ 6 3 -198.270154213361110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9400 %
||T1||/||T2|| : 9.0131
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 | 22 | | 0.976912 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.054981 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.025814 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023664 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.5528 % / 0.9568 %
||T1||/||T2|| : 8.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.981626 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048340 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.4174 % / 0.8690 %
||T1||/||T2|| : 8.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.922255 |
| 5 2 | 2 1 | 23 | | -0.356795 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.037875 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.040878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4612593772 12.5515061347
2 0.8293756162 22.5684585460
3 1.0425153934 28.3682869140
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.841073988309546
@@ 7 2 -198.472957749384221
@@ 7 3 -198.259817972179462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3128 %
Double Excitation Contribution : 4.6872 %
||T1||/||T2|| : 4.5094
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 | 25 | | 0.962254 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.134661 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047798 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.055287 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048493 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6830 %
Double Excitation Contribution : 4.3170 %
||T1||/||T2|| : 4.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.970766 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.099317 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.041705 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.046550 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058687 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.046684 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1462 %
Double Excitation Contribution : 3.8538 %
||T1||/||T2|| : 4.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.936872 |
| 5 3 | 2 1 | 26 | | -0.272773 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.082217 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042199 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.048681 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.042325 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039262
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4182189766 11.3803172560
2 0.8094611818 22.0265592222
3 1.0321791522 28.0870234839
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.884114388963383
@@ 7 2 -198.492872183711114
@@ 7 3 -198.270154213361110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7840 %
Double Excitation Contribution (+/-): 0.2760 % / 0.9400 %
||T1||/||T2|| : 9.0131
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 | 25 | | 0.976912 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.054981 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.025814 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023664 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4904 %
Double Excitation Contribution (+/-): 0.5528 % / 0.9568 %
||T1||/||T2|| : 8.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.981626 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048340 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.4174 % / 0.8690 %
||T1||/||T2|| : 8.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.922255 |
| 5 3 | 2 1 | 26 | | -0.356795 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.037875 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.040878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9585420633 26.0832563646
2 0.9592380780 26.1021958902
3 1.2966568262 35.2838270866
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.343791302303799
@@ 8 2 -198.343095287520526
@@ 8 3 -198.005676539341948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2052 %
Double Excitation Contribution : 3.7948 %
||T1||/||T2|| : 5.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691141 |
| 3 6 | 1 1 | 30 | | -0.691008 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.070501 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0387 %
Double Excitation Contribution : 3.9613 %
||T1||/||T2|| : 4.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.690737 |
| 3 6 | 1 1 | 30 | | 0.691143 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.070861 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1990 %
Double Excitation Contribution : 5.8010 %
||T1||/||T2|| : 4.0297
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 | 17 | | 0.685311 |
| 7 2 | 1 1 | 10 | | 0.685657 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.097525 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.097473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048171
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352629464 25.4497993714
2 0.9591516402 26.0998437958
3 1.2829527503 34.9109202109
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.367070419172563
@@ 8 2 -198.343181725404236
@@ 8 3 -198.019380615282500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6428 %
Double Excitation Contribution (+/-): 0.4906 % / 0.8667 %
||T1||/||T2|| : 8.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.696473 |
| 3 6 | 1 1 | 30 | | 0.696470 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034214 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034214 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032207 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.5463 % / 0.9774 %
||T1||/||T2|| : 8.0391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.699215 |
| 3 6 | 1 1 | 30 | | 0.699227 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.035693 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.035694 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033610 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.033611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5796 %
Double Excitation Contribution (+/-): 0.9197 % / 1.5008 %
||T1||/||T2|| : 6.3494
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 | 17 | | 0.695487 |
| 7 2 | 1 1 | 10 | | 0.695478 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.045893 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.050078 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.045893 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.050079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3023333655558815
Iter. 1: Coupled cluster CCSD energy : -199.2925368754532371
Iter. 2: Coupled cluster CCSD energy : -199.2999518401724686
Iter. 3: Coupled cluster CCSD energy : -199.3011994597813441
Iter. 4: Coupled cluster CCSD energy : -199.3012894465645672
Iter. 5: Coupled cluster CCSD energy : -199.3013069020933585
Iter. 6: Coupled cluster CCSD energy : -199.3012954783273756
Iter. 7: Coupled cluster CCSD energy : -199.3012922043180879
Iter. 8: Coupled cluster CCSD energy : -199.3012916891426016
Iter. 9: Coupled cluster CCSD energy : -199.3012915068042048
Iter. 10: Coupled cluster CCSD energy : -199.3012914879060702
Iter. 11: Coupled cluster CCSD energy : -199.3012914652521204
Iter. 12: Coupled cluster CCSD energy : -199.3012914626364136
CCSD energy converged to within 0.10D-07 is -199.301291462636
Final 2-norm of the CC vector function: 1.02822006D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.3023333656
Total CCSD energy: -199.3012914626
+--------------------------------------------+
! 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: 20587
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 0.7128370627 19.3972831926
2 0.7221366788 19.6503386195
3 1.0181083409 27.7041372305
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.588454399922426
@@ 1 2 -198.579154783814005
@@ 1 3 -198.283183121775437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4605 %
Double Excitation Contribution : 99.5395 %
||T1||/||T2|| : 0.0680
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 | | -0.015277 |
| 3 3 | 1 1 | 47 | | 0.015277 |
| 6 6 | 1 1 | 82 | | 0.043948 |
| 7 7 | 1 1 | 89 | | -0.043948 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616216 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616216 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.263935 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.263935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.013572
Printed all double excitations greater than 0.199539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9216 %
Double Excitation Contribution : 98.0784 %
||T1||/||T2|| : 0.1400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.118506 |
| 6 6 | 1 1 | 82 | | 0.043729 |
| 7 7 | 1 1 | 89 | | 0.043729 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.605519 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.605519 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.273298 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.273298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.027724
Printed all double excitations greater than 0.198069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2559 %
Double Excitation Contribution : 14.7441 %
||T1||/||T2|| : 2.4047
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 | | -0.246694 |
| 5 5 | 1 2 | 68 | | 0.866406 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.096019 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.251446 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.122368 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.104102 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.104102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184668
Printed all double excitations greater than 0.076796
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.9543549307 25.9693186924
2 1.0132079752 27.5707914964
3 1.0649409361 28.9785169740
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.346936531920647
@@ 1 2 -198.288083487486091
@@ 1 3 -198.236350526504623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5044 %
Double Excitation Contribution (+/-): 0.2204 % / 1.2752 %
||T1||/||T2|| : 8.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.893162 |
| 6 6 | 1 1 | 82 | | -0.217323 |
| 7 7 | 1 1 | 89 | | -0.217323 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.042541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.3087 % / 0.5855 %
||T1||/||T2|| : 10.5276
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 | | 0.457358 |
| 2 2 | 1 1 | 40 | | -0.355307 |
| 3 3 | 1 1 | 47 | | -0.355307 |
| 5 5 | 1 2 | 68 | | 0.295002 |
| 6 6 | 1 1 | 82 | | -0.451020 |
| 7 7 | 1 1 | 89 | | -0.451020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004881 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007301 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007056 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005576 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007301 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007056 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005576 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005423 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015097 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007151 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004440 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003967 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009505 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006515 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004826 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003967 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009505 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006515 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004826 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.009536 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004441 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.005455 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.003992 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.012019 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004441 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.012019 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.005455 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.003992 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004831 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004071 |
| 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003788 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004831 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004071 |
| 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003788 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014573 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004245 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.006453 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.010672 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.011858 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.004832 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007243 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.007028 |
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.004470 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.005824 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.005824 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008088 |
| 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003823 |
| 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003823 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.006064 |
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005369 |
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005369 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004245 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.006453 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.010672 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.011858 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.004832 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007243 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.005824 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.007028 |
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.004470 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.005824 |
| 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003823 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008088 |
| 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003823 |
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005369 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.006064 |
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005369 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.006700 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.006700 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.018326 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005911 |
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006041 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.017266 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007670 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.013339 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.013727 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006228 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007028 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007670 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.013339 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.013727 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006228 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007028 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.012398 |
| 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.003970 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006889 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009448 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.005968 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005694 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009448 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.005968 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005694 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005574 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004260 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004771 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004260 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004771 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007366 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005114 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.008249 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.008060 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005114 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.008249 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.008060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.003782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1852 % / 0.6809 %
||T1||/||T2|| : 10.6988
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 | | -0.399577 |
| 3 3 | 1 1 | 47 | | 0.399577 |
| 6 6 | 1 1 | 82 | | -0.578301 |
| 7 7 | 1 1 | 89 | | 0.578301 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022838 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.020712 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.2656657313 7.2291322858
2 0.9242435405 25.1499460846
3 1.0415468136 28.3419305187
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.035625731336012
@@ 2 2 -198.377047922117015
@@ 2 3 -198.259744648994086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5347 %
Double Excitation Contribution : 4.4653 %
||T1||/||T2|| : 4.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.961974 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.135721 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048095 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.047945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9458 %
Double Excitation Contribution : 5.0542 %
||T1||/||T2|| : 4.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.943448 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058191 |
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.046527 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077657 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049117 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.055389 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.049486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194880
Printed all double excitations greater than 0.044963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9918 %
Double Excitation Contribution : 7.0082 %
||T1||/||T2|| : 3.6427
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 | | 0.948675 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.059134 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164964 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.062447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052946
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.2110923956 5.7441162805
2 0.8982603927 24.4429086675
3 1.0155586860 27.6347575919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.090199067033893
@@ 2 2 -198.403031069895462
@@ 2 3 -198.285732776657369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2005 % / 0.9589 %
||T1||/||T2|| : 9.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.975404 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.054046 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022781 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5555 %
Double Excitation Contribution (+/-): 0.3369 % / 1.1077 %
||T1||/||T2|| : 8.2599
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 | | -0.314370 |
| 5 6 | 2 1 | 53 | | 0.920182 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033483 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.037374 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4969 %
Double Excitation Contribution (+/-): 0.6860 % / 1.8171 %
||T1||/||T2|| : 6.2410
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 | | 0.922309 |
| 5 6 | 2 1 | 53 | | 0.280280 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.056347 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.031682 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.086434 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031643
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.2656657313 7.2291322858
2 0.9242435405 25.1499460846
3 1.0415468136 28.3419305187
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.035625731336012
@@ 3 2 -198.377047922117015
@@ 3 3 -198.259744648994058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5347 %
Double Excitation Contribution : 4.4653 %
||T1||/||T2|| : 4.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.961974 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.047945 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.135721 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9458 %
Double Excitation Contribution : 5.0542 %
||T1||/||T2|| : 4.3342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.943448 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058191 |
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.046527 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077657 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049117 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.049486 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.055389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194880
Printed all double excitations greater than 0.044963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9918 %
Double Excitation Contribution : 7.0082 %
||T1||/||T2|| : 3.6427
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 | | 0.948675 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.059134 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164964 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.062447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052946
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.2110923956 5.7441162805
2 0.8982603927 24.4429086675
3 1.0155586860 27.6347575919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.090199067033893
@@ 3 2 -198.403031069895462
@@ 3 3 -198.285732776657369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.2005 % / 0.9589 %
||T1||/||T2|| : 9.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.975404 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.054046 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030422 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5555 %
Double Excitation Contribution (+/-): 0.3369 % / 1.1077 %
||T1||/||T2|| : 8.2599
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 | | -0.314370 |
| 5 7 | 2 1 | 56 | | 0.920182 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033483 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.037374 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4969 %
Double Excitation Contribution (+/-): 0.6860 % / 1.8171 %
||T1||/||T2|| : 6.2410
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 | | 0.922309 |
| 5 7 | 2 1 | 56 | | 0.280280 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.056347 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.031682 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.086434 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031643
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.7128372945 19.3972895004
2 1.0992772360 29.9128552227
3 1.1034264087 30.0257599542
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.588454168113998
@@ 4 2 -198.202014226614722
@@ 4 3 -198.197865053948334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2424 %
Double Excitation Contribution : 99.7576 %
||T1||/||T2|| : 0.0493
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 | | 0.011088 |
| 3 2 | 1 1 | 10 | | 0.011088 |
| 6 7 | 1 1 | 37 | | -0.031884 |
| 7 6 | 1 1 | 30 | | -0.031884 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894128 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.382946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.009847
Printed all double excitations greater than 0.199757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9841 %
Double Excitation Contribution : 3.0159 %
||T1||/||T2|| : 5.6708
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 | | 0.336266 |
| 3 2 | 1 1 | 10 | | -0.336266 |
| 6 7 | 1 1 | 37 | | 0.608928 |
| 7 6 | 1 1 | 30 | | -0.608928 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047057 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1216 %
Double Excitation Contribution : 3.8784 %
||T1||/||T2|| : 4.9783
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 | | 0.325995 |
| 3 2 | 1 1 | 10 | | 0.325995 |
| 6 7 | 1 1 | 37 | | 0.611141 |
| 7 6 | 1 1 | 30 | | 0.611141 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.066122 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047562 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.047562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196083
Printed all double excitations greater than 0.039387
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.6934629207 18.8700859710
2 1.0649395764 28.9784799728
3 1.0982381127 29.8845792389
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.607828541920725
@@ 4 2 -198.236351886272161
@@ 4 3 -198.203053349930400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9123 %
Double Excitation Contribution (+/-): 0.1458 % / 98.9419 %
||T1||/||T2|| : 0.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.063041 |
| 7 6 | 1 1 | 30 | | 0.063041 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.909505 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.331876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.019103
Printed all double excitations greater than 0.199086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1854 % / 0.6807 %
||T1||/||T2|| : 10.6986
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 | | 0.399579 |
| 3 2 | 1 1 | 10 | | 0.399579 |
| 6 7 | 1 1 | 37 | | 0.578300 |
| 7 6 | 1 1 | 30 | | 0.578300 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020708 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7416 %
Double Excitation Contribution (+/-): 0.1978 % / 1.0607 %
||T1||/||T2|| : 8.8580
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 | | 0.355441 |
| 3 2 | 1 1 | 10 | | -0.355441 |
| 6 7 | 1 1 | 37 | | 0.605217 |
| 7 6 | 1 1 | 30 | | -0.605217 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.045906 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022848 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.022848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022436
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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 0.6641250574 18.0717621005
2 0.9649224246 26.2568748275
3 1.0488959583 28.5419109170
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.637166405232250
@@ 5 2 -198.336369038077947
@@ 5 3 -198.252395504356883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8581 %
Double Excitation Contribution : 4.1419 %
||T1||/||T2|| : 4.8108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.212468 |
| 3 7 | 1 1 | 90 | | 0.212468 |
| 5 1 | 1 3 | 29 | | 0.913985 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.111936 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.045668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8490 %
Double Excitation Contribution : 4.1510 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.687938 |
| 3 7 | 1 1 | 90 | | -0.687938 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.067598 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.067598 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061987 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4810 %
Double Excitation Contribution : 6.5190 %
||T1||/||T2|| : 3.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.592732 |
| 3 7 | 1 1 | 90 | | 0.592732 |
| 5 1 | 1 3 | 29 | | -0.240324 |
| 5 1 | 2 3 | 30 | | -0.353983 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073695 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073695 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.066205 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053914 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.053914 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.071617 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.071617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.193371
Printed all double excitations greater than 0.051065
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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 0.4123533967 11.2207067073
2 0.7922996733 21.5595708186
3 0.7949014687 21.6303692728
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.888938065956950
@@ 5 2 -198.508991789372146
@@ 5 3 -198.506389993975802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.1253 % / 0.4727 %
||T1||/||T2|| : 12.8923
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 | | 0.972621 |
| 5 1 | 2 3 | 30 | | -0.200464 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004053 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009178 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011368 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007731 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004826 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004236 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008202 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008202 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003659 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013412 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005186 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005116 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005116 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013918 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007300 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005767 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006714 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006714 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010887 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006022 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010108 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008066 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006819 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004177 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008986 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005146 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004077 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004685 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005966 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007465 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003228 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003836 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003749 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006129 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003749 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006129 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004077 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004685 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.003996 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005966 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007465 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003228 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003836 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003322 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005628 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003298 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006116 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.003640 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003791 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004880 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003371 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004323 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003692 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003791 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004880 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003371 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004323 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003692 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003373 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003248 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007131 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003645 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005202 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003764 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003694 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004717 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004529 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003541 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003433 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008470 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011018 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003645 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005202 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003764 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003694 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004717 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004529 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003541 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003433 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008470 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011018 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003256 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003256 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008037 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004283 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003980 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009355 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005245 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003402 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005254 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003921 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005839 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006555 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004432 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003256 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003256 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008037 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004283 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003980 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009355 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005245 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003402 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005254 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003921 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005839 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006555 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4836 %
Double Excitation Contribution (+/-): 0.1501 % / 96.3663 %
||T1||/||T2|| : 0.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.128406 |
| 3 7 | 1 1 | 90 | | -0.128406 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.677713 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.677713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.037329
Printed all double excitations greater than 0.196486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9151 %
Double Excitation Contribution (+/-): 0.1499 % / 93.9350 %
||T1||/||T2|| : 0.2507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.164344 |
| 3 7 | 1 1 | 90 | | -0.164344 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.668860 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.668860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.048642
Printed all double excitations greater than 0.193995
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.4478851162 12.1875739784
2 0.8373179254 22.7845797743
3 1.0293490109 28.0100114220
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.853406346453113
@@ 6 2 -198.463973537222302
@@ 6 3 -198.271942451725920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3541 %
Double Excitation Contribution : 8.6459 %
||T1||/||T2|| : 3.2506
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 | 22 | | 0.940950 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.223765 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.067793 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.065367 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.066259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191159
Printed all double excitations greater than 0.058808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6147 %
Double Excitation Contribution : 4.3853 %
||T1||/||T2|| : 4.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.967614 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.094651 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.043884 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053144 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047364 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3836 %
Double Excitation Contribution : 42.6164 %
||T1||/||T2|| : 1.1604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.698703 |
| 5 2 | 2 1 | 23 | | -0.248307 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.601814 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.131541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.151504
Printed all double excitations greater than 0.130563
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.4121360243 11.2147917035
2 0.8155946827 22.1934602700
3 0.9748912345 26.5281399440
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.889155438353328
@@ 6 2 -198.485696779955475
@@ 6 3 -198.326400228168097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3200 %
Double Excitation Contribution (+/-): 0.1832 % / 1.4969 %
||T1||/||T2|| : 7.6500
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 | 22 | | 0.973411 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.084633 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030541 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6061 %
Double Excitation Contribution (+/-): 0.3877 % / 1.0062 %
||T1||/||T2|| : 8.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.977702 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.047251 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.038746 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8217 %
Double Excitation Contribution (+/-): 1.9068 % / 58.2715 %
||T1||/||T2|| : 0.8135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.552568 |
| 5 2 | 1 1 | 22 | | 0.203048 |
| 5 2 | 2 1 | 23 | | -0.191139 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.126209
Printed all double excitations greater than 0.155149
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.4478851162 12.1875739784
2 0.8373179254 22.7845797743
3 1.0293490109 28.0100114220
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.853406346453113
@@ 7 2 -198.463973537222302
@@ 7 3 -198.271942451725920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3541 %
Double Excitation Contribution : 8.6459 %
||T1||/||T2|| : 3.2506
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 | 25 | | 0.940950 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.223765 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.067793 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.065367 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.066259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.191159
Printed all double excitations greater than 0.058808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6147 %
Double Excitation Contribution : 4.3853 %
||T1||/||T2|| : 4.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.967614 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.094651 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.043884 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053144 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053245 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3836 %
Double Excitation Contribution : 42.6164 %
||T1||/||T2|| : 1.1604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.698703 |
| 5 3 | 2 1 | 26 | | -0.248307 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.601814 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.131541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.151504
Printed all double excitations greater than 0.130563
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.4121360243 11.2147917035
2 0.8155946827 22.1934602700
3 0.9748912345 26.5281399440
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.889155438353328
@@ 7 2 -198.485696779955447
@@ 7 3 -198.326400228168097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3200 %
Double Excitation Contribution (+/-): 0.1832 % / 1.4969 %
||T1||/||T2|| : 7.6500
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 | 25 | | 0.973411 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.084633 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030541 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198313
Printed all double excitations greater than 0.025923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6061 %
Double Excitation Contribution (+/-): 0.3877 % / 1.0062 %
||T1||/||T2|| : 8.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.977702 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.047251 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.038746 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8217 %
Double Excitation Contribution (+/-): 1.9068 % / 58.2715 %
||T1||/||T2|| : 0.8135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.552568 |
| 5 3 | 1 1 | 25 | | 0.203048 |
| 5 3 | 2 1 | 26 | | -0.191139 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.126209
Printed all double excitations greater than 0.155149
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.7887573502 21.4631793047
2 0.9649218538 26.2568592964
3 0.9658168839 26.2812143037
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.512534112435560
@@ 8 2 -198.336369608833849
@@ 8 3 -198.335474578758522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7202 %
Double Excitation Contribution : 99.2798 %
||T1||/||T2|| : 0.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.057536 |
| 3 6 | 1 1 | 30 | | 0.057536 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.687857 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.687857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.016973
Printed all double excitations greater than 0.199279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8489 %
Double Excitation Contribution : 4.1511 %
||T1||/||T2|| : 4.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.687938 |
| 3 6 | 1 1 | 30 | | 0.687939 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.067596 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8351 %
Double Excitation Contribution : 4.1649 %
||T1||/||T2|| : 4.7969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.687056 |
| 3 6 | 1 1 | 30 | | -0.687056 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.067799 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067799 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.050234 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.050235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040816
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.7922996264 21.5595695424
2 0.9411402122 25.6097279099
3 0.9637703140 26.2255243037
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.508991836270923
@@ 8 2 -198.360151250425417
@@ 8 3 -198.337521148663257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4839 %
Double Excitation Contribution (+/-): 0.1501 % / 96.3661 %
||T1||/||T2|| : 0.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.128411 |
| 3 6 | 1 1 | 30 | | -0.128411 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.677714 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.677714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.037330
Printed all double excitations greater than 0.196485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6508 %
Double Excitation Contribution (+/-): 0.3313 % / 1.0179 %
||T1||/||T2|| : 8.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.692722 |
| 3 6 | 1 1 | 30 | | 0.692722 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.033767 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.033767 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027071 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.028830 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.027071 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.028830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198646
Printed all double excitations greater than 0.023231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5326 %
Double Excitation Contribution (+/-): 0.3773 % / 1.0902 %
||T1||/||T2|| : 8.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.696691 |
| 3 6 | 1 1 | 30 | | 0.696691 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034289 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.034289 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027359 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.027359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024227
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3012914626364136
Iter. 1: Coupled cluster CC3 energy : -199.3171365601467926
Iter. 2: Coupled cluster CC3 energy : -199.3163540012279498
Iter. 3: Coupled cluster CC3 energy : -199.3169779153618038
Iter. 4: Coupled cluster CC3 energy : -199.3170178595250945
Iter. 5: Coupled cluster CC3 energy : -199.3170011117550757
Iter. 6: Coupled cluster CC3 energy : -199.3169997057974570
Iter. 7: Coupled cluster CC3 energy : -199.3170006481738596
Iter. 8: Coupled cluster CC3 energy : -199.3170000861199185
Iter. 9: Coupled cluster CC3 energy : -199.3170002215354373
Iter. 10: Coupled cluster CC3 energy : -199.3170001670569320
Iter. 11: Coupled cluster CC3 energy : -199.3170001900445527
Iter. 12: Coupled cluster CC3 energy : -199.3170001915969749
CC3 energy converged to within 0.10D-07 is -199.317000191597
Final 2-norm of the CC vector function: 9.05143576D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.3012914626
Total CC3 energy: -199.3170001916
+--------------------------------------------+
! 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: 20587
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= 1.018108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5419796909 14.7480176042
2 0.5603515705 15.2479418785
3 0.9693649445 26.3777619441
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.775020500655700
@@ 1 2 -198.756648621061231
@@ 1 3 -198.347635247111299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2134 %
Double Excitation Contribution : 99.7866 %
||T1||/||T2|| : 0.0462
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 | | -0.009699 |
| 3 3 | 1 1 | 47 | | 0.009699 |
| 6 6 | 1 1 | 82 | | 0.029219 |
| 7 7 | 1 1 | 89 | | -0.029219 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634993 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634993 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215795 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.215795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.009238
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9290 %
Double Excitation Contribution : 99.0710 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.082486 |
| 6 6 | 1 1 | 82 | | 0.029286 |
| 7 7 | 1 1 | 89 | | 0.029286 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.620088 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.620088 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243950 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.243950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.019277
Printed all double excitations greater than 0.199069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9717 %
Double Excitation Contribution : 33.0283 %
||T1||/||T2|| : 1.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.787256 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.390233 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153109 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.218224 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.218224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.163672
Printed all double excitations greater than 0.114941
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= 0.969365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543591 14.791866
2 0.561812 15.287675
3 0.970132 26.398635
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= 0.970132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543567 14.791213
2 0.561790 15.287082
3 0.970125 26.398446
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.346875126659739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2152 %
Double Excitation Contribution : 99.7848 %
||T1||/||T2|| : 0.0464
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 | | -0.009745 |
| 3 3 | 1 1 | 47 | | 0.009745 |
| 6 6 | 1 1 | 82 | | 0.029355 |
| 7 7 | 1 1 | 89 | | -0.029355 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634578 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634578 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.216739 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.216739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.009277
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9325 %
Double Excitation Contribution : 99.0675 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.082592 |
| 6 6 | 1 1 | 82 | | 0.029412 |
| 7 7 | 1 1 | 89 | | 0.029412 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.619756 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.619756 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.244613 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.244613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.019314
Printed all double excitations greater than 0.199065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2854 %
Double Excitation Contribution : 32.7146 %
||T1||/||T2|| : 1.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.788950 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.389149 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153089 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215858 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.215858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.164055
Printed all double excitations greater than 0.114393
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= 0.561790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555668 15.120487
2 0.572832 15.587551
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= 0.572832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555367 15.112311
2 0.572557 15.580075
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= 0.572557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555374 15.112506
2 0.572564 15.580254
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.744436362723235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2278 %
Double Excitation Contribution : 99.7722 %
||T1||/||T2|| : 0.0478
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 | | -0.010148 |
| 3 3 | 1 1 | 47 | | 0.010148 |
| 6 6 | 1 1 | 82 | | 0.030265 |
| 7 7 | 1 1 | 89 | | -0.030265 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631715 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631715 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223238 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.009545
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9602 %
Double Excitation Contribution : 99.0398 %
||T1||/||T2|| : 0.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.083498 |
| 6 6 | 1 1 | 82 | | 0.030265 |
| 7 7 | 1 1 | 89 | | 0.030265 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.617450 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.617450 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.249165 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.249165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.019598
Printed all double excitations greater than 0.199038
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555840 15.125176
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555828 15.124847
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.761172264061287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2283 %
Double Excitation Contribution : 99.7717 %
||T1||/||T2|| : 0.0478
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 | | -0.010156 |
| 3 3 | 1 1 | 47 | | 0.010156 |
| 6 6 | 1 1 | 82 | | 0.030307 |
| 7 7 | 1 1 | 89 | | -0.030307 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631609 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631609 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223467 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.009556
Printed all double excitations greater than 0.199772
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.064941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9513702423 25.8881011898
2 1.0129185751 27.5629165201
3 1.0650516298 28.9815291012
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.365629949273028
@@ 1 2 -198.304081616508569
@@ 1 3 -198.251948561825543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0422 %
Double Excitation Contribution (+/-): 0.2825 % / 1.6753 %
||T1||/||T2|| : 7.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.901611 |
| 6 6 | 1 1 | 82 | | -0.199711 |
| 7 7 | 1 1 | 89 | | -0.199711 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.3737 % / 0.7304 %
||T1||/||T2|| : 9.4639
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 | | 0.461493 |
| 2 2 | 1 1 | 40 | | -0.361005 |
| 3 3 | 1 1 | 47 | | -0.361005 |
| 5 5 | 1 2 | 68 | | 0.266846 |
| 6 6 | 1 1 | 82 | | -0.452895 |
| 7 7 | 1 1 | 89 | | -0.452895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 |
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 |
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 |
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 |
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 |
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 |
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 |
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 |
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.004203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9278 %
Double Excitation Contribution (+/-): 0.2216 % / 0.8506 %
||T1||/||T2|| : 9.6056
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 | | -0.404613 |
| 3 3 | 1 1 | 47 | | 0.404613 |
| 6 6 | 1 1 | 82 | | -0.573882 |
| 7 7 | 1 1 | 89 | | 0.573882 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020709
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= 1.065052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.951370 25.888102
2 1.012919 27.562919
3 1.065052 28.981533
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.251948422164389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0422 %
Double Excitation Contribution (+/-): 0.2825 % / 1.6753 %
||T1||/||T2|| : 7.0766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.901611 |
| 6 6 | 1 1 | 82 | | -0.199711 |
| 7 7 | 1 1 | 89 | | -0.199711 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.3737 % / 0.7304 %
||T1||/||T2|| : 9.4639
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 | | 0.461493 |
| 2 2 | 1 1 | 40 | | -0.361005 |
| 3 3 | 1 1 | 47 | | -0.361005 |
| 5 5 | 1 2 | 68 | | 0.266845 |
| 6 6 | 1 1 | 82 | | -0.452895 |
| 7 7 | 1 1 | 89 | | -0.452895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 |
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 |
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 |
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 |
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 |
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 |
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 |
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 |
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.004203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9278 %
Double Excitation Contribution (+/-): 0.2216 % / 0.8506 %
||T1||/||T2|| : 9.6056
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 | | -0.404613 |
| 3 3 | 1 1 | 47 | | 0.404613 |
| 6 6 | 1 1 | 82 | | -0.573882 |
| 7 7 | 1 1 | 89 | | 0.573882 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020709
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= 1.012919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.951454 25.890376
2 1.012918 27.562908
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.304081927170643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0485 %
Double Excitation Contribution (+/-): 0.2818 % / 1.6698 %
||T1||/||T2|| : 7.0882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.901419 |
| 6 6 | 1 1 | 82 | | -0.200082 |
| 7 7 | 1 1 | 89 | | -0.200082 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049078 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029791 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.3730 % / 0.7298 %
||T1||/||T2|| : 9.4697
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 | | 0.461526 |
| 2 2 | 1 1 | 40 | | -0.360898 |
| 3 3 | 1 1 | 47 | | -0.360898 |
| 5 5 | 1 2 | 68 | | 0.267388 |
| 6 6 | 1 1 | 82 | | -0.452800 |
| 7 7 | 1 1 | 89 | | -0.452800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005579 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008240 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008102 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006261 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008240 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008102 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006261 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005919 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016922 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007792 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004809 |
| 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004271 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011089 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004222 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007211 |
| 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005230 |
| 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004271 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011089 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004222 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007211 |
| 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005230 |
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010443 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006406 |
| 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004529 |
| 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013462 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 |
| 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013462 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006406 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004529 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005226 |
| 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004230 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005226 |
| 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004230 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016497 |
| 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004468 |
| 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007075 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012334 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016544 |
| 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006182 |
| 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007341 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.010993 |
| 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005764 |
| 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006146 |
| 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006146 |
| 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009183 |
| 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005549 |
| 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005549 |
| 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004468 |
| 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007075 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012334 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016544 |
| 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006182 |
| 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007341 |
| 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006146 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.010993 |
| 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005764 |
| 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006146 |
| 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 |
| 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005549 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009183 |
| 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005549 |
| 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007209 |
| 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007209 |
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019639 |
| 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005960 |
| 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006619 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018943 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014754 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016058 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006697 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007787 |
| 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014754 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016058 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006697 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007787 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014493 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007705 |
| 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009711 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007618 |
| 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006707 |
| 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009711 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007618 |
| 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006707 |
| 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005870 |
| 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004610 |
| 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005186 |
| 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004610 |
| 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005186 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008052 |
| 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005391 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010020 |
| 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004304 |
| 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009084 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004317 |
| 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005391 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010020 |
| 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004304 |
| 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009084 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004201
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.951454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.951539 25.892701
Converged root to diff. -0.000085 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.365460893734110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0559 %
Double Excitation Contribution (+/-): 0.2805 % / 1.6636 %
||T1||/||T2|| : 7.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.901224 |
| 6 6 | 1 1 | 82 | | -0.200455 |
| 7 7 | 1 1 | 89 | | -0.200455 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049019 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029706 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.041547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631142901 7.1597040398
2 0.9213961199 25.0724638288
3 1.0360715862 28.1929420020
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.053885901467510
@@ 2 2 -198.395604071673716
@@ 2 3 -198.280928605362760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3178 %
Double Excitation Contribution : 5.6822 %
||T1||/||T2|| : 4.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.955520 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163423 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9635 %
Double Excitation Contribution : 7.0365 %
||T1||/||T2|| : 3.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934259 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075656 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056354 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.092010 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055063 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067400 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.192835
Printed all double excitations greater than 0.053053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1505 %
Double Excitation Contribution : 10.8495 %
||T1||/||T2|| : 2.8665
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 | | 0.933740 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072376 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072536 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220316 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188839
Printed all double excitations greater than 0.065877
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= 1.036072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263121 7.159888
2 0.921398 25.072517
3 1.036072 28.192954
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.280928175264393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3179 %
Double Excitation Contribution : 5.6821 %
||T1||/||T2|| : 4.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.955521 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163422 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9663 %
Double Excitation Contribution : 7.0337 %
||T1||/||T2|| : 3.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934276 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075640 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056339 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091988 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055057 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067381 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1556 %
Double Excitation Contribution : 10.8444 %
||T1||/||T2|| : 2.8673
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 | | 0.933765 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072363 |
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072516 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220257 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188844
Printed all double excitations greater than 0.065862
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= 0.921398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263290 7.164489
2 0.921418 25.073053
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.395582415075893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3490 %
Double Excitation Contribution : 5.6510 %
||T1||/||T2|| : 4.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.955703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.162756 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055019 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0406 %
Double Excitation Contribution : 6.9594 %
||T1||/||T2|| : 3.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.934724 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075007 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.055820 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091642 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.054927 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.066996 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.068459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052761
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264170 7.188434
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264169 7.188410
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.052830981046839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4915 %
Double Excitation Contribution : 5.5085 %
||T1||/||T2|| : 4.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.956537 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159694 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054350 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.015559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099141904 5.7120556856
2 0.8959602552 24.3803187403
3 1.0069680447 27.4009943510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.107086001216970
@@ 2 2 -198.421039936427377
@@ 2 3 -198.310032146913073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.2264 % / 1.2055 %
||T1||/||T2|| : 8.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.973657 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065193 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025887 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9903 %
Double Excitation Contribution (+/-): 0.4604 % / 1.5494 %
||T1||/||T2|| : 6.9827
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 | | -0.310346 |
| 5 6 | 2 1 | 53 | | 0.917143 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033184 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040027 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045315 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9393 %
Double Excitation Contribution (+/-): 1.4954 % / 21.5653 %
||T1||/||T2|| : 1.8266
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 | | 0.801996 |
| 1 2 | 2 1 | 23 | | -0.212456 |
| 5 6 | 2 1 | 53 | | 0.245785 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.420859 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.097362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.175430
Printed all double excitations greater than 0.096043
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= 1.006968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209916 5.712118
2 0.895941 24.379782
3 1.007069 27.403731
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= 1.007069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209917 5.712119
2 0.895941 24.379790
3 1.007069 27.403729
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.309931643096974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5683 %
Double Excitation Contribution (+/-): 0.2264 % / 1.2053 %
||T1||/||T2|| : 8.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.973660 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065175 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025886 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9905 %
Double Excitation Contribution (+/-): 0.4603 % / 1.5492 %
||T1||/||T2|| : 6.9830
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 | | -0.310321 |
| 5 6 | 2 1 | 53 | | 0.917157 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033182 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040019 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045305 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7429 %
Double Excitation Contribution (+/-): 1.4732 % / 20.7838 %
||T1||/||T2|| : 1.8689
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 | | 0.807077 |
| 1 2 | 2 1 | 23 | | -0.211930 |
| 5 6 | 2 1 | 53 | | 0.246631 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.412224 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.098056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.176344
Printed all double excitations greater than 0.094355
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= 0.895941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210060 5.716030
2 0.895982 24.380902
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.421018491965611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.2257 % / 1.1990 %
||T1||/||T2|| : 8.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.973723 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.064928 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025832 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.4557 % / 1.5336 %
||T1||/||T2|| : 7.0191
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 | | -0.310138 |
| 5 6 | 2 1 | 53 | | 0.917407 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.032861 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.039813 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045088 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210845 5.737379
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210845 5.737379
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.106155384460209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2227 % / 1.1669 %
||T1||/||T2|| : 8.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.974030 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.063566 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025530 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.041547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2631142901 7.1597040398
2 0.9213961199 25.0724638288
3 1.0360715862 28.1929420020
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.053885901467481
@@ 3 2 -198.395604071673716
@@ 3 3 -198.280928605362789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3178 %
Double Excitation Contribution : 5.6822 %
||T1||/||T2|| : 4.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.955520 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163423 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9635 %
Double Excitation Contribution : 7.0365 %
||T1||/||T2|| : 3.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934259 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056354 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075656 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.092010 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055063 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069141 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.192835
Printed all double excitations greater than 0.053053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1505 %
Double Excitation Contribution : 10.8495 %
||T1||/||T2|| : 2.8665
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 | | 0.933740 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072376 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072536 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220316 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188839
Printed all double excitations greater than 0.065877
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= 1.036072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263121 7.159888
2 0.921398 25.072517
3 1.036072 28.192954
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.280928175264393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3179 %
Double Excitation Contribution : 5.6821 %
||T1||/||T2|| : 4.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.955521 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163422 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9663 %
Double Excitation Contribution : 7.0337 %
||T1||/||T2|| : 3.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934276 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056339 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075640 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091988 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055057 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069115 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.053042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1556 %
Double Excitation Contribution : 10.8444 %
||T1||/||T2|| : 2.8673
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 | | 0.933765 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072363 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072516 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220257 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.188844
Printed all double excitations greater than 0.065862
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= 0.921398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263290 7.164489
2 0.921418 25.073053
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.395582415075893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3490 %
Double Excitation Contribution : 5.6510 %
||T1||/||T2|| : 4.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.955703 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050447 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.162756 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0406 %
Double Excitation Contribution : 6.9594 %
||T1||/||T2|| : 3.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.934724 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.055820 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075007 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091642 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.054927 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.068459 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.066996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052761
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264170 7.188434
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264169 7.188410
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.052830981046839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4915 %
Double Excitation Contribution : 5.5085 %
||T1||/||T2|| : 4.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.956537 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050296 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159694 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046940
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.015559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2099141904 5.7120556856
2 0.8959602552 24.3803187403
3 1.0069680447 27.4009943510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.107086001216970
@@ 3 2 -198.421039936427348
@@ 3 3 -198.310032146913073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5681 %
Double Excitation Contribution (+/-): 0.2264 % / 1.2055 %
||T1||/||T2|| : 8.2968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.973657 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065193 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9903 %
Double Excitation Contribution (+/-): 0.4604 % / 1.5494 %
||T1||/||T2|| : 6.9827
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 | | -0.310346 |
| 5 7 | 2 1 | 56 | | 0.917143 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033184 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040027 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045315 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9393 %
Double Excitation Contribution (+/-): 1.4954 % / 21.5653 %
||T1||/||T2|| : 1.8266
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 | | 0.801996 |
| 1 3 | 2 1 | 26 | | -0.212456 |
| 5 7 | 2 1 | 56 | | 0.245785 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.420859 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.097362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.175430
Printed all double excitations greater than 0.096043
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= 1.006968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209916 5.712118
2 0.895941 24.379782
3 1.007069 27.403731
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= 1.007069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209917 5.712119
2 0.895941 24.379790
3 1.007069 27.403729
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.309931643096974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5683 %
Double Excitation Contribution (+/-): 0.2264 % / 1.2053 %
||T1||/||T2|| : 8.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.973660 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065175 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9905 %
Double Excitation Contribution (+/-): 0.4603 % / 1.5492 %
||T1||/||T2|| : 6.9830
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 | | -0.310321 |
| 5 7 | 2 1 | 56 | | 0.917157 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033182 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040019 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045305 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028352
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7429 %
Double Excitation Contribution (+/-): 1.4732 % / 20.7838 %
||T1||/||T2|| : 1.8689
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 | | 0.807077 |
| 1 3 | 2 1 | 26 | | -0.211930 |
| 5 7 | 2 1 | 56 | | 0.246631 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.412224 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.098056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.176344
Printed all double excitations greater than 0.094355
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= 0.895941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210060 5.716030
2 0.895982 24.380902
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.421018491965583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.2257 % / 1.1990 %
||T1||/||T2|| : 8.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.973723 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.064928 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034046 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0107 %
Double Excitation Contribution (+/-): 0.4557 % / 1.5336 %
||T1||/||T2|| : 7.0191
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 | | -0.310138 |
| 5 7 | 2 1 | 56 | | 0.917407 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.032861 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.039813 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045088 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028209
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210845 5.737379
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210845 5.737379
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.106155384460180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6104 %
Double Excitation Contribution (+/-): 0.2227 % / 1.1669 %
||T1||/||T2|| : 8.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.974030 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.063566 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033521 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.103426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5390607847 14.6685901253
2 1.0627956662 28.9201412100
3 1.0995264892 29.9196377461
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.777939406887441
@@ 4 2 -198.254204525382988
@@ 4 3 -198.217473702417806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1106 %
Double Excitation Contribution : 99.8894 %
||T1||/||T2|| : 0.0333
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 | | 0.006962 |
| 3 2 | 1 1 | 10 | | 0.006962 |
| 6 7 | 1 1 | 37 | | -0.021028 |
| 7 6 | 1 1 | 30 | | -0.021028 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922147 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.006652
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7619 %
Double Excitation Contribution : 91.2381 %
||T1||/||T2|| : 0.3099
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 | | 0.159601 |
| 3 2 | 1 1 | 10 | | 0.159601 |
| 6 7 | 1 1 | 37 | | 0.134631 |
| 7 6 | 1 1 | 30 | | 0.134631 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288992 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.059201
Printed all double excitations greater than 0.191037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3515 %
Double Excitation Contribution : 3.6485 %
||T1||/||T2|| : 5.1389
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 | | 0.338178 |
| 3 2 | 1 1 | 10 | | -0.338178 |
| 6 7 | 1 1 | 37 | | 0.605257 |
| 7 6 | 1 1 | 30 | | -0.605257 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054912 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038202
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= 1.099526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539197 14.672300
2 1.063002 28.925768
3 1.099525 29.919604
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.217474937461247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1106 %
Double Excitation Contribution : 99.8894 %
||T1||/||T2|| : 0.0333
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 | | 0.006958 |
| 3 2 | 1 1 | 10 | | 0.006958 |
| 6 7 | 1 1 | 37 | | -0.021032 |
| 7 6 | 1 1 | 30 | | -0.021032 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922103 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.006653
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8405 %
Double Excitation Contribution : 91.1595 %
||T1||/||T2|| : 0.3114
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 | | 0.160225 |
| 3 2 | 1 1 | 10 | | 0.160225 |
| 6 7 | 1 1 | 37 | | 0.135344 |
| 7 6 | 1 1 | 30 | | 0.135344 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288908 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.059466
Printed all double excitations greater than 0.190955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3520 %
Double Excitation Contribution : 3.6480 %
||T1||/||T2|| : 5.1393
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 | | 0.338177 |
| 3 2 | 1 1 | 10 | | -0.338177 |
| 6 7 | 1 1 | 37 | | 0.605260 |
| 7 6 | 1 1 | 30 | | -0.605260 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054906 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
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= 1.063002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540460 14.706677
2 1.064912 28.977739
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= 1.064912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540395 14.704894
2 1.064815 28.975098
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.252184913275727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1115 %
Double Excitation Contribution : 99.8885 %
||T1||/||T2|| : 0.0334
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 | | 0.006987 |
| 3 2 | 1 1 | 10 | | 0.006987 |
| 6 7 | 1 1 | 37 | | -0.021117 |
| 7 6 | 1 1 | 30 | | -0.021117 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.921679 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.311649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.006677
Printed all double excitations greater than 0.199889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6525 %
Double Excitation Contribution : 90.3475 %
||T1||/||T2|| : 0.3269
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 | | 0.165635 |
| 3 2 | 1 1 | 10 | | 0.165635 |
| 6 7 | 1 1 | 37 | | 0.143547 |
| 7 6 | 1 1 | 30 | | 0.143547 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.287901 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.873029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.062137
Printed all double excitations greater than 0.190103
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.556241 15.136089
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555816 15.124531
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555828 15.124843
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.761172436360340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1202 %
Double Excitation Contribution : 99.8798 %
||T1||/||T2|| : 0.0347
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 | | 0.007376 |
| 3 2 | 1 1 | 10 | | 0.007376 |
| 6 7 | 1 1 | 37 | | -0.021987 |
| 7 6 | 1 1 | 30 | | -0.021987 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916684 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.324331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.006934
Printed all double excitations greater than 0.199880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.098238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5109025995 13.9023669293
2 0.9966338742 27.1197872688
3 1.0650625818 28.9818271203
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.806097592079993
@@ 4 2 -198.320366317348714
@@ 4 3 -198.251937609824779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3999 %
Double Excitation Contribution (+/-): 0.1355 % / 99.4646 %
||T1||/||T2|| : 0.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.040423 |
| 7 6 | 1 1 | 30 | | 0.040423 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941623 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.237575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.012648
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7499 %
Double Excitation Contribution (+/-): 0.1512 % / 93.0988 %
||T1||/||T2|| : 0.2690
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 | | 0.163192 |
| 3 2 | 1 1 | 10 | | -0.163192 |
| 6 7 | 1 1 | 37 | | 0.081615 |
| 7 6 | 1 1 | 30 | | -0.081615 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.228400 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.908220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.051961
Printed all double excitations greater than 0.193132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9260 %
Double Excitation Contribution (+/-): 0.2219 % / 0.8521 %
||T1||/||T2|| : 9.5974
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 | | 0.404672 |
| 3 2 | 1 1 | 10 | | 0.404672 |
| 6 7 | 1 1 | 37 | | 0.573832 |
| 7 6 | 1 1 | 30 | | 0.573832 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023653 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020727
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= 1.065063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512199 13.937632
2 0.998472 27.169803
3 1.065050 28.981489
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.251950036004075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4026 %
Double Excitation Contribution (+/-): 0.1355 % / 99.4620 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.040571 |
| 7 6 | 1 1 | 30 | | 0.040571 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941205 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.238936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.012690
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0059 %
Double Excitation Contribution (+/-): 0.1513 % / 92.8428 %
||T1||/||T2|| : 0.2745
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 | | 0.165766 |
| 3 2 | 1 1 | 10 | | -0.165766 |
| 6 7 | 1 1 | 37 | | 0.084201 |
| 7 6 | 1 1 | 30 | | -0.084201 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.229109 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.906545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.052937
Printed all double excitations greater than 0.192867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9273 %
Double Excitation Contribution (+/-): 0.2217 % / 0.8511 %
||T1||/||T2|| : 9.6031
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 | | 0.404655 |
| 3 2 | 1 1 | 10 | | 0.404655 |
| 6 7 | 1 1 | 37 | | 0.573850 |
| 7 6 | 1 1 | 30 | | 0.573850 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023637 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020715
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= 0.998472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514726 14.006409
2 1.002050 27.267157
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= 1.002050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514592 14.002772
2 1.001861 27.262031
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= 1.001861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514599 14.002962
2 1.001870 27.262281
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.315129771134650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4075 %
Double Excitation Contribution (+/-): 0.1354 % / 99.4571 %
||T1||/||T2|| : 0.0640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.040848 |
| 7 6 | 1 1 | 30 | | 0.040848 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.940435 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.241417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.012768
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5139 %
Double Excitation Contribution (+/-): 0.1513 % / 92.3348 %
||T1||/||T2|| : 0.2850
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 | | 0.170658 |
| 3 2 | 1 1 | 10 | | -0.170658 |
| 6 7 | 1 1 | 37 | | 0.089302 |
| 7 6 | 1 1 | 30 | | -0.089302 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.230346 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.903281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.054823
Printed all double excitations greater than 0.192339
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530646 14.439618
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530176 14.426817
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530190 14.427191
Converged root to diff. -0.000014 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.786810654066102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4404 %
Double Excitation Contribution (+/-): 0.1351 % / 99.4245 %
||T1||/||T2|| : 0.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.042639 |
| 7 6 | 1 1 | 30 | | 0.042639 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.935647 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.256429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.013273
Printed all double excitations greater than 0.199559
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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= 1.048896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6553656854 17.8334074637
2 0.9506329157 25.8680375125
3 0.9766839703 26.5769227687
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.661634506187170
@@ 5 2 -198.366367275869720
@@ 5 3 -198.340316221253374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0310 %
Double Excitation Contribution : 4.9690 %
||T1||/||T2|| : 4.3732
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 | | 0.919580 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125227 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050861 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.049260 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.049260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9830 %
Double Excitation Contribution : 56.0170 %
||T1||/||T2|| : 0.8861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.464189 |
| 3 7 | 1 1 | 90 | | -0.464189 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.498931 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.498931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.132639
Printed all double excitations greater than 0.149689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5171 %
Double Excitation Contribution : 42.4829 %
||T1||/||T2|| : 1.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.534138 |
| 3 7 | 1 1 | 90 | | -0.534138 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.433001 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.433001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.151680
Printed all double excitations greater than 0.130358
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= 0.976684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655687 17.842145
2 0.953018 25.932945
3 0.978917 26.637688
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= 0.978917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655678 17.841897
2 0.952952 25.931150
3 0.978843 26.635680
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.338156918024083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0443 %
Double Excitation Contribution : 4.9557 %
||T1||/||T2|| : 4.3794
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 | | 0.919423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125103 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050801 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048953 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5089 %
Double Excitation Contribution : 47.4911 %
||T1||/||T2|| : 1.0515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.507548 |
| 3 7 | 1 1 | 90 | | -0.507548 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.454588 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.454588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.144926
Printed all double excitations greater than 0.137828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5684 %
Double Excitation Contribution : 50.4316 %
||T1||/||T2|| : 0.9914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.496038 |
| 3 7 | 1 1 | 90 | | -0.496038 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.476231 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.476231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.140810
Printed all double excitations greater than 0.142030
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= 0.952952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655788 17.844911
2 0.953690 25.951220
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= 0.953690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655785 17.844830
2 0.953672 25.950733
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.363328278931306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0486 %
Double Excitation Contribution : 4.9514 %
||T1||/||T2|| : 4.3813
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 | | 0.919374 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125066 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050783 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048849 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5161 %
Double Excitation Contribution : 44.4839 %
||T1||/||T2|| : 1.1171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.521999 |
| 3 7 | 1 1 | 90 | | -0.521999 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.437931 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.437931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.149018
Printed all double excitations greater than 0.133393
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656962 17.876856
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656958 17.876747
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.660041792102504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0979 %
Double Excitation Contribution : 4.9021 %
||T1||/||T2|| : 4.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.195350 |
| 3 7 | 1 1 | 90 | | 0.195350 |
| 5 1 | 1 3 | 29 | | 0.918815 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124586 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050559 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.047740 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.047740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044281
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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= 0.794901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136613618 11.2562982495
2 0.6485386345 17.6476339590
3 0.6519981057 17.7417709585
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.903338829769638
@@ 5 2 -198.668461557075545
@@ 5 3 -198.665002085892667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3278 %
Double Excitation Contribution (+/-): 0.1353 % / 0.5368 %
||T1||/||T2|| : 12.1561
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 | | 0.972528 |
| 5 1 | 2 3 | 30 | | -0.199722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004143 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009911 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012285 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008005 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004998 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004439 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008628 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008628 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003892 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014036 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005577 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005246 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005246 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015945 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007832 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005946 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007342 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007342 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011727 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006451 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003765 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003765 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010678 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008251 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007045 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004262 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009596 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005448 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004511 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004953 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006547 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008163 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003490 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004091 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006291 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006291 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004511 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004953 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004203 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006547 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008163 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003490 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004091 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003438 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006513 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004110 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003862 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003564 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004426 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003598 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003862 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003564 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004426 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003598 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003437 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007352 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003904 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005434 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003788 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004648 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004665 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003660 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009154 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011735 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003904 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005434 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003788 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004648 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004665 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003660 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009154 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011735 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003321 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003321 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009053 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003342 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004582 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004140 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010518 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005748 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003470 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008759 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004996 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006326 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006943 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004640 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003426 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003426 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003321 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003321 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009053 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003342 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004582 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004140 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010518 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005748 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003470 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008759 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004996 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006326 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006943 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004640 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003426 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9592 %
Double Excitation Contribution (+/-): 0.1339 % / 98.9069 %
||T1||/||T2|| : 0.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.063025 |
| 3 7 | 1 1 | 90 | | -0.063025 |
| 6 2 | 1 1 | 43 | | -0.023797 |
| 7 3 | 1 1 | 50 | | 0.023797 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.685106 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.685106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.019588
Printed all double excitations greater than 0.199038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4469 %
Double Excitation Contribution (+/-): 0.1274 % / 98.4257 %
||T1||/||T2|| : 0.1212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.069424 |
| 3 7 | 1 1 | 90 | | -0.069424 |
| 5 1 | 1 2 | 15 | | -0.026974 |
| 5 1 | 1 3 | 29 | | -0.050469 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683315 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.024058
Printed all double excitations greater than 0.198548
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= 0.651998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413862 11.261745
2 0.651635 17.731900
3 0.655073 17.825439
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= 0.655073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413858 11.261662
2 0.651571 17.730155
3 0.655009 17.823711
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.661990834762719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5352 %
||T1||/||T2|| : 12.1737
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 | | 0.972539 |
| 5 1 | 2 3 | 30 | | -0.199700 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9842 %
Double Excitation Contribution (+/-): 0.1338 % / 98.8820 %
||T1||/||T2|| : 0.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.063960 |
| 3 7 | 1 1 | 90 | | -0.063960 |
| 6 2 | 1 1 | 43 | | -0.023915 |
| 7 3 | 1 1 | 50 | | 0.023915 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.019842
Printed all double excitations greater than 0.199013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4756 %
Double Excitation Contribution (+/-): 0.1272 % / 98.3972 %
||T1||/||T2|| : 0.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.070536 |
| 3 7 | 1 1 | 90 | | -0.070536 |
| 5 1 | 1 2 | 15 | | -0.027340 |
| 5 1 | 1 3 | 29 | | -0.049982 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683182 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.024295
Printed all double excitations greater than 0.198519
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= 0.651571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413862 11.261756
2 0.651644 17.732142
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.665355949538053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5352 %
||T1||/||T2|| : 12.1737
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 | | 0.972539 |
| 5 1 | 2 3 | 30 | | -0.199700 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9842 %
Double Excitation Contribution (+/-): 0.1338 % / 98.8820 %
||T1||/||T2|| : 0.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.063960 |
| 3 7 | 1 1 | 90 | | -0.063960 |
| 6 2 | 1 1 | 43 | | -0.023915 |
| 7 3 | 1 1 | 50 | | 0.023915 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.019842
Printed all double excitations greater than 0.199013
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414174 11.270257
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414174 11.270249
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 -198.902826148204156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3327 %
Double Excitation Contribution (+/-): 0.1347 % / 0.5326 %
||T1||/||T2|| : 12.2008
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 | | 0.972555 |
| 5 1 | 2 3 | 30 | | -0.199661 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009865 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012228 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007996 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004990 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004429 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008605 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008605 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003880 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014008 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005558 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005233 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005233 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015806 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007798 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005941 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007298 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007298 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011685 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006425 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003749 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003749 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010644 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008243 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007036 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004259 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009559 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005434 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004482 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004940 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006502 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008111 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003473 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004074 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006285 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006285 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004482 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004940 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004192 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006502 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008111 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003473 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004074 |
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003424 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005702 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006489 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004087 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003864 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004936 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003547 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004418 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003605 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003864 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004936 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003547 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004418 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003605 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003432 |
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007344 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003880 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005415 |
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003791 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004656 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004660 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003655 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003487 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009112 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011697 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003880 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005415 |
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003791 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004656 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004660 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003655 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003487 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009112 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011697 |
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003318 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003318 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008979 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003323 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004566 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005709 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003467 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008535 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004911 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006287 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006924 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004629 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003403 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003403 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003318 |
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003318 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008979 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003323 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004566 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005709 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003467 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008535 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004911 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006287 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006924 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004629 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003403 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003268
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.029349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4379116877 11.9161831828
2 0.8370804218 22.7781169734
3 0.8938561113 24.3230620739
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.879088503943223
@@ 6 2 -198.479919769755440
@@ 6 3 -198.423144080265928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4183 %
Double Excitation Contribution : 13.5817 %
||T1||/||T2|| : 2.5225
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 | 22 | | 0.914730 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.302534 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079192 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.185923
Printed all double excitations greater than 0.073707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2641 %
Double Excitation Contribution : 5.7359 %
||T1||/||T2|| : 4.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.961248 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113755 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052664 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048954 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061081 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055613 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194179
Printed all double excitations greater than 0.047900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2303 %
Double Excitation Contribution : 90.7697 %
||T1||/||T2|| : 0.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.112065 |
| 5 2 | 1 1 | 22 | | 0.268573 |
| 5 2 | 2 1 | 23 | | -0.062006 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.900152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.060763
Printed all double excitations greater than 0.190546
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= 0.893856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438282 11.926259
2 0.836954 22.774674
3 0.897662 24.426631
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= 0.897662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438273 11.926010
2 0.836961 22.774878
3 0.897558 24.423799
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= 0.897558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438273 11.926017
2 0.836961 22.774873
3 0.897561 24.423877
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.419439217543925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5836 %
Double Excitation Contribution : 13.4164 %
||T1||/||T2|| : 2.5404
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 | 22 | | 0.915636 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.300143 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078870 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.186101
Printed all double excitations greater than 0.073257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3220 %
Double Excitation Contribution : 5.6780 %
||T1||/||T2|| : 4.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.961551 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113020 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052337 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048815 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060736 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055242 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194239
Printed all double excitations greater than 0.047657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2477 %
Double Excitation Contribution : 90.7523 %
||T1||/||T2|| : 0.3192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.115200 |
| 5 2 | 1 1 | 22 | | 0.267334 |
| 5 2 | 2 1 | 23 | | -0.062912 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.899808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.060820
Printed all double excitations greater than 0.190528
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= 0.836961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438432 11.930346
2 0.836907 22.773404
Converged root to diff. 0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.480092982046955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6552 %
Double Excitation Contribution : 13.3448 %
||T1||/||T2|| : 2.5482
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 | 22 | | 0.916030 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.299100 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.073126 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078748 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186178
Printed all double excitations greater than 0.073061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3446 %
Double Excitation Contribution : 5.6554 %
||T1||/||T2|| : 4.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.961669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112732 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052198 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048762 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060599 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055096 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047562
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439413 11.957033
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439411 11.956977
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.877589373751789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0700 %
Double Excitation Contribution : 12.9300 %
||T1||/||T2|| : 2.5950
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 | 22 | | 0.918302 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.293015 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.072896 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.077922 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186623
Printed all double excitations greater than 0.071917
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.974891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4071245042 11.0784213054
2 0.8128004599 22.1174256003
3 0.8239243671 22.4201225122
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.909875687385693
@@ 6 2 -198.504199731701334
@@ 6 3 -198.493075824531275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4451 %
Double Excitation Contribution (+/-): 0.1974 % / 2.3576 %
||T1||/||T2|| : 6.1757
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 | 22 | | 0.968601 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.118684 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037267 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2888 %
Double Excitation Contribution (+/-): 0.7518 % / 11.9595 %
||T1||/||T2|| : 2.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.905147 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.317652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.186857
Printed all double excitations greater than 0.071306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9131 %
Double Excitation Contribution (+/-): 1.5975 % / 40.4894 %
||T1||/||T2|| : 1.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.699917 |
| 5 2 | 1 1 | 22 | | 0.236415 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.594791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.152201
Printed all double excitations greater than 0.129749
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= 0.823924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407397 11.085830
2 0.813720 22.142434
3 0.827331 22.512816
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= 0.827331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407396 11.085816
2 0.813713 22.142269
3 0.827255 22.510764
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.489744794779597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4811 %
Double Excitation Contribution (+/-): 0.1969 % / 2.3221 %
||T1||/||T2|| : 6.2209
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 | 22 | | 0.968823 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117422 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037082 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5941 %
Double Excitation Contribution (+/-): 0.6243 % / 6.7816 %
||T1||/||T2|| : 3.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.939591 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.229699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192452
Printed all double excitations greater than 0.054428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6105 %
Double Excitation Contribution (+/-): 1.9760 % / 55.4136 %
||T1||/||T2|| : 0.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.556363 |
| 5 2 | 1 1 | 22 | | 0.278892 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.700147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.130553
Printed all double excitations greater than 0.151512
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= 0.813713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407401 11.085954
2 0.813760 22.143523
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.503240656885765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4833 %
Double Excitation Contribution (+/-): 0.1970 % / 2.3197 %
||T1||/||T2|| : 6.2237
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 | 22 | | 0.968835 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117319 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037078 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9008 %
Double Excitation Contribution (+/-): 0.6170 % / 6.4822 %
||T1||/||T2|| : 3.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.941559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.223534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192770
Printed all double excitations greater than 0.053289
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408092 11.104758
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408093 11.104767
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.908907494020951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5661 %
Double Excitation Contribution (+/-): 0.1959 % / 2.2380 %
||T1||/||T2|| : 6.3314
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 | 22 | | 0.969345 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.114389 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.036637 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031202
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.029349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4379116877 11.9161831828
2 0.8370804218 22.7781169734
3 0.8938561113 24.3230620739
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.879088503943223
@@ 7 2 -198.479919769755412
@@ 7 3 -198.423144080265928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4183 %
Double Excitation Contribution : 13.5817 %
||T1||/||T2|| : 2.5225
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 | 25 | | 0.914730 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.302534 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079192 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.185923
Printed all double excitations greater than 0.073707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2641 %
Double Excitation Contribution : 5.7359 %
||T1||/||T2|| : 4.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.961248 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113755 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052664 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048954 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061081 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060714 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194179
Printed all double excitations greater than 0.047900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2303 %
Double Excitation Contribution : 90.7697 %
||T1||/||T2|| : 0.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.112065 |
| 5 3 | 1 1 | 25 | | 0.268573 |
| 5 3 | 2 1 | 26 | | -0.062006 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.900152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.060763
Printed all double excitations greater than 0.190546
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= 0.893856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438282 11.926259
2 0.836954 22.774674
3 0.897662 24.426631
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= 0.897662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438273 11.926010
2 0.836961 22.774878
3 0.897558 24.423799
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= 0.897558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438273 11.926017
2 0.836961 22.774873
3 0.897561 24.423877
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.419439217543925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5836 %
Double Excitation Contribution : 13.4164 %
||T1||/||T2|| : 2.5404
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 | 25 | | 0.915636 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.300143 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078870 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.186101
Printed all double excitations greater than 0.073257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3220 %
Double Excitation Contribution : 5.6780 %
||T1||/||T2|| : 4.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.961551 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113020 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052337 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048815 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060736 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060413 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194239
Printed all double excitations greater than 0.047657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2477 %
Double Excitation Contribution : 90.7523 %
||T1||/||T2|| : 0.3192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.115200 |
| 5 3 | 1 1 | 25 | | 0.267334 |
| 5 3 | 2 1 | 26 | | -0.062912 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.899808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.060820
Printed all double excitations greater than 0.190528
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= 0.836961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438432 11.930346
2 0.836907 22.773404
Converged root to diff. 0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.480092982046955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6552 %
Double Excitation Contribution : 13.3448 %
||T1||/||T2|| : 2.5482
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 | 25 | | 0.916030 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.299100 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.073126 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078748 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.186178
Printed all double excitations greater than 0.073061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3446 %
Double Excitation Contribution : 5.6554 %
||T1||/||T2|| : 4.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.961669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112732 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052198 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048762 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060599 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060291 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047562
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439413 11.957033
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439411 11.956977
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.877589373751789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0700 %
Double Excitation Contribution : 12.9300 %
||T1||/||T2|| : 2.5950
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 | 25 | | 0.918302 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.293015 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.072896 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.077922 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.186623
Printed all double excitations greater than 0.071917
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.974891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4071245042 11.0784213054
2 0.8128004599 22.1174256003
3 0.8239243671 22.4201225122
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.909875687385693
@@ 7 2 -198.504199731701306
@@ 7 3 -198.493075824531246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4451 %
Double Excitation Contribution (+/-): 0.1974 % / 2.3576 %
||T1||/||T2|| : 6.1757
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 | 25 | | 0.968601 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.118684 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037267 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2888 %
Double Excitation Contribution (+/-): 0.7518 % / 11.9595 %
||T1||/||T2|| : 2.6205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.905147 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.317652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.186857
Printed all double excitations greater than 0.071306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9131 %
Double Excitation Contribution (+/-): 1.5975 % / 40.4894 %
||T1||/||T2|| : 1.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.699917 |
| 5 3 | 1 1 | 25 | | 0.236415 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.594791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.152201
Printed all double excitations greater than 0.129749
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= 0.823924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407397 11.085830
2 0.813720 22.142434
3 0.827331 22.512816
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= 0.827331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407396 11.085816
2 0.813713 22.142269
3 0.827255 22.510764
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.489744794779568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4811 %
Double Excitation Contribution (+/-): 0.1969 % / 2.3221 %
||T1||/||T2|| : 6.2209
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 | 25 | | 0.968823 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117422 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037082 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5941 %
Double Excitation Contribution (+/-): 0.6243 % / 6.7816 %
||T1||/||T2|| : 3.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.939591 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.229699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192452
Printed all double excitations greater than 0.054428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.6105 %
Double Excitation Contribution (+/-): 1.9760 % / 55.4136 %
||T1||/||T2|| : 0.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.556363 |
| 5 3 | 1 1 | 25 | | 0.278892 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.700147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.130553
Printed all double excitations greater than 0.151512
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= 0.813713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407401 11.085954
2 0.813760 22.143523
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.503240656885737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4833 %
Double Excitation Contribution (+/-): 0.1970 % / 2.3197 %
||T1||/||T2|| : 6.2237
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 | 25 | | 0.968835 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117319 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037078 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9008 %
Double Excitation Contribution (+/-): 0.6170 % / 6.4822 %
||T1||/||T2|| : 3.6175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.941559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.223534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192770
Printed all double excitations greater than 0.053289
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408092 11.104758
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408093 11.104767
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.908907494020951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5661 %
Double Excitation Contribution (+/-): 0.1959 % / 2.2380 %
||T1||/||T2|| : 6.3314
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 | 25 | | 0.969345 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.114389 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.036637 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031202
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 0.965817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6404877725 17.4285588580
2 0.9533318939 25.9414804433
3 0.9651376875 26.2627324296
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.676512419143307
@@ 8 2 -198.363668297740446
@@ 8 3 -198.351862504113285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2147 %
Double Excitation Contribution : 99.7853 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.029331 |
| 3 6 | 1 1 | 30 | | 0.029331 |
| 6 3 | 1 1 | 17 | | 0.012338 |
| 7 2 | 1 1 | 10 | | -0.012338 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.009267
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0432 %
Double Excitation Contribution : 45.9568 %
||T1||/||T2|| : 1.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.514974 |
| 3 6 | 1 1 | 30 | | 0.514974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.147028
Printed all double excitations greater than 0.135583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0964 %
Double Excitation Contribution : 4.9036 %
||T1||/||T2|| : 4.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.684411 |
| 3 6 | 1 1 | 30 | | -0.684411 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044288
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= 0.965138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640504 17.429000
2 0.953349 25.941951
3 0.965137 26.262704
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.351863553848744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2147 %
Double Excitation Contribution : 99.7853 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.029333 |
| 3 6 | 1 1 | 30 | | 0.029333 |
| 6 3 | 1 1 | 17 | | 0.012337 |
| 7 2 | 1 1 | 10 | | -0.012337 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.009267
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0432 %
Double Excitation Contribution : 45.9568 %
||T1||/||T2|| : 1.0844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.514974 |
| 3 6 | 1 1 | 30 | | 0.514974 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.147028
Printed all double excitations greater than 0.135583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0964 %
Double Excitation Contribution : 4.9036 %
||T1||/||T2|| : 4.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.684411 |
| 3 6 | 1 1 | 30 | | -0.684411 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044288
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= 0.953349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640785 17.436646
2 0.953680 25.950946
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= 0.953680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640777 17.436432
2 0.953672 25.950727
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.363328479071356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2150 %
Double Excitation Contribution : 99.7850 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.029351 |
| 3 6 | 1 1 | 30 | | 0.029351 |
| 6 3 | 1 1 | 17 | | 0.012347 |
| 7 2 | 1 1 | 10 | | -0.012347 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688154 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.009273
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4677 %
Double Excitation Contribution : 44.5323 %
||T1||/||T2|| : 1.1160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.521769 |
| 3 6 | 1 1 | 30 | | 0.521769 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.438211 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.438211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.148953
Printed all double excitations greater than 0.133465
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647806 17.627694
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647656 17.623625
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.647656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647660 17.623712
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.669340679708512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2276 %
Double Excitation Contribution : 99.7724 %
||T1||/||T2|| : 0.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.030334 |
| 3 6 | 1 1 | 30 | | 0.030334 |
| 6 3 | 1 1 | 17 | | 0.012512 |
| 7 2 | 1 1 | 10 | | -0.012512 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688031 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009541
Printed all double excitations greater than 0.199772
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 0.963770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6446650795 17.5422291637
2 0.8751368496 23.8136850507
3 0.9407644489 25.5995028704
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.672335112143912
@@ 8 2 -198.441863342000090
@@ 8 3 -198.376235742687015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9279 %
Double Excitation Contribution (+/-): 0.1343 % / 98.9378 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.061837 |
| 3 6 | 1 1 | 30 | | -0.061837 |
| 6 3 | 1 1 | 17 | | 0.023639 |
| 7 2 | 1 1 | 10 | | 0.023639 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685257 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.019265
Printed all double excitations greater than 0.199070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5718 %
Double Excitation Contribution (+/-): 0.1952 % / 91.2330 %
||T1||/||T2|| : 0.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.198613 |
| 3 6 | 1 1 | 30 | | -0.198613 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.654223 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.058555
Printed all double excitations greater than 0.191236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4058 %
Double Excitation Contribution (+/-): 0.4380 % / 1.1562 %
||T1||/||T2|| : 7.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691864 |
| 3 6 | 1 1 | 30 | | 0.691864 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040059 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040059 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032294 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025252
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= 0.940764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645207 17.556977
2 0.876591 23.853255
3 0.940751 25.599138
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.376249164138898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9321 %
Double Excitation Contribution (+/-): 0.1343 % / 98.9337 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.062000 |
| 3 6 | 1 1 | 30 | | -0.062000 |
| 6 3 | 1 1 | 17 | | 0.023652 |
| 7 2 | 1 1 | 10 | | 0.023652 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685239 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.019309
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8748 %
Double Excitation Contribution (+/-): 0.1962 % / 90.9290 %
||T1||/||T2|| : 0.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.202249 |
| 3 6 | 1 1 | 30 | | -0.202249 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.653025 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.653025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.059581
Printed all double excitations greater than 0.190919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4076 %
Double Excitation Contribution (+/-): 0.4374 % / 1.1551 %
||T1||/||T2|| : 7.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.691876 |
| 3 6 | 1 1 | 30 | | 0.691876 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040031 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040031 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032266 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025238
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= 0.876591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646695 17.597474
2 0.880534 23.960547
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= 0.880534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646606 17.595047
2 0.880297 23.954101
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= 0.880297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646611 17.595193
2 0.880310 23.954453
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.436690202026369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9437 %
Double Excitation Contribution (+/-): 0.1341 % / 98.9223 %
||T1||/||T2|| : 0.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.062431 |
| 3 6 | 1 1 | 30 | | -0.062431 |
| 6 3 | 1 1 | 17 | | 0.023738 |
| 7 2 | 1 1 | 10 | | 0.023738 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685178 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.019428
Printed all double excitations greater than 0.199054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7140 %
Double Excitation Contribution (+/-): 0.1992 % / 90.0868 %
||T1||/||T2|| : 0.3280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.212000 |
| 3 6 | 1 1 | 30 | | -0.212000 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.649710 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.649710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.062335
Printed all double excitations greater than 0.190038
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651749 17.734994
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651642 17.732083
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651644 17.732144
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.665355874412995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9851 %
Double Excitation Contribution (+/-): 0.1338 % / 98.8811 %
||T1||/||T2|| : 0.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.063991 |
| 3 6 | 1 1 | 30 | | -0.063991 |
| 6 3 | 1 1 | 17 | | 0.023929 |
| 7 2 | 1 1 | 10 | | 0.023929 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.684981 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.684981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.019851
Printed all double excitations greater than 0.199012
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7550796251
Total MP2 energy: -199.2969321603
Total CC2 energy: -199.3023333656
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0543495 | 28.69031 | 231402.976 | 94.04 |
| ^1Ag | 2 | 1.1031589 | 30.01848 | 242115.401 | 96.89 |
| ^1Ag | 3 | 1.1224624 | 30.54376 | 246352.022 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9647112 | 26.25113 | 211729.630 | 98.94 |
| ^3Ag | 2 | 1.0187072 | 27.72043 | 223580.376 | 99.22 |
| ^3Ag | 3 | 1.0673675 | 29.04455 | 234260.080 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 |
| ^1B3u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 |
| ^1B3u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 |
| ^3B3u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 |
| ^3B3u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 |
| ^1B2u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 |
| ^1B2u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 |
| ^3B2u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 |
| ^3B2u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0990874 | 29.90769 | 241221.799 | 96.99 |
| ^1B1g | 2 | 1.1031589 | 30.01848 | 242115.390 | 96.57 |
| ^1B1g | 3 | 1.1544491 | 31.41416 | 253372.281 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0673669 | 29.04453 | 234259.964 | 99.15 |
| ^3B1g | 2 | 1.0999749 | 29.93184 | 241416.583 | 98.85 |
| ^3B1g | 3 | 1.1480793 | 31.24083 | 251974.270 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6670723 | 18.15196 | 146405.443 | 96.97 |
| ^1B1u | 2 | 0.9592388 | 26.10222 | 210528.583 | 96.04 |
| ^1B1u | 3 | 1.0354204 | 28.17522 | 227248.514 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4237351 | 11.53042 | 92999.094 | 99.49 |
| ^3B1u | 2 | 0.8988087 | 24.45783 | 197265.714 | 98.88 |
| ^3B1u | 3 | 0.9352622 | 25.44978 | 205266.330 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 |
| ^1B2g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 |
| ^1B2g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 |
| ^3B2g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 |
| ^3B2g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 |
| ^1B3g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 |
| ^1B3g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 |
| ^3B3g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 |
| ^3B3g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9585421 | 26.08326 | 210375.664 | 96.21 |
| ^1Au | 2 | 0.9592381 | 26.10220 | 210528.422 | 96.04 |
| ^1Au | 3 | 1.2966568 | 35.28383 | 284583.276 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9352629 | 25.44980 | 205266.488 | 98.64 |
| ^3Au | 2 | 0.9591516 | 26.09984 | 210509.451 | 98.48 |
| ^3Au | 3 | 1.2829528 | 34.91092 | 281575.579 | 97.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2479838192
2 ^1Ag -198.1991744164
3 ^1Ag -198.1798709543
1 ^3Ag -198.3376221775
2 ^3Ag -198.2836262090
3 ^3Ag -198.2349658943
1 ^1B3u -199.0342764827
2 ^1B3u -198.3849160004
3 ^1B3u -198.2720620450
1 ^3B3u -199.0881184883
2 ^3B3u -198.4073490303
3 ^3B3u -198.2982421588
1 ^1B2u -199.0342764827
2 ^1B2u -198.3849160004
3 ^1B2u -198.2720620450
1 ^3B2u -199.0881184883
2 ^3B2u -198.4073490303
3 ^3B2u -198.2982421588
1 ^1B1g -198.2032459705
2 ^1B1g -198.1991744692
3 ^1B1g -198.1478842977
1 ^3B1g -198.2349664256
2 ^3B1g -198.2023584669
3 ^3B1g -198.1542541057
1 ^1B1u -198.6352610765
2 ^1B1u -198.3430945543
3 ^1B1u -198.2669129397
1 ^3B1u -198.8785983128
2 ^3B1u -198.4035246298
3 ^3B1u -198.3670711419
1 ^1B2g -198.8410739883
2 ^1B2g -198.4729577494
3 ^1B2g -198.2598179722
1 ^3B2g -198.8841143890
2 ^3B2g -198.4928721837
3 ^3B2g -198.2701542134
1 ^1B3g -198.8410739883
2 ^1B3g -198.4729577494
3 ^1B3g -198.2598179722
1 ^3B3g -198.8841143890
2 ^3B3g -198.4928721837
3 ^3B3g -198.2701542134
1 ^1Au -198.3437913023
2 ^1Au -198.3430952875
3 ^1Au -198.0056765393
1 ^3Au -198.3670704192
2 ^3Au -198.3431817254
3 ^3Au -198.0193806153
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.3023333656
Total CCSD energy: -199.3012914626
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7128371 | 19.39728 | 156449.650 | 0.46 |
| ^1Ag | 2 | 0.7221367 | 19.65034 | 158490.680 | 1.92 |
| ^1Ag | 3 | 1.0181083 | 27.70414 | 223448.951 | 85.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9543549 | 25.96932 | 209456.695 | 98.50 |
| ^3Ag | 2 | 1.0132080 | 27.57079 | 222373.445 | 99.11 |
| ^3Ag | 3 | 1.0649409 | 28.97852 | 233727.517 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 |
| ^1B3u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 |
| ^1B3u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 |
| ^3B3u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 |
| ^3B3u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 |
| ^1B2u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 |
| ^1B2u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 |
| ^3B2u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 |
| ^3B2u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7128373 | 19.39729 | 156449.701 | 0.24 |
| ^1B1g | 2 | 1.0992772 | 29.91286 | 241263.464 | 96.98 |
| ^1B1g | 3 | 1.1034264 | 30.02576 | 242174.102 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6934629 | 18.87009 | 152197.517 | 0.91 |
| ^3B1g | 2 | 1.0649396 | 28.97848 | 233727.219 | 99.13 |
| ^3B1g | 3 | 1.0982381 | 29.88458 | 241035.403 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6641251 | 18.07176 | 145758.601 | 95.86 |
| ^1B1u | 2 | 0.9649224 | 26.25687 | 211775.991 | 95.85 |
| ^1B1u | 3 | 1.0488960 | 28.54191 | 230206.052 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4123534 | 11.22071 | 90501.109 | 99.40 |
| ^3B1u | 2 | 0.7922997 | 21.55957 | 173889.677 | 3.48 |
| ^3B1u | 3 | 0.7949015 | 21.63037 | 174460.705 | 5.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 |
| ^1B2g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 |
| ^1B2g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 |
| ^3B2g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 |
| ^3B2g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 |
| ^1B3g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 |
| ^1B3g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 |
| ^3B3g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 |
| ^3B3g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7887574 | 21.46318 | 173112.227 | 0.72 |
| ^1Au | 2 | 0.9649219 | 26.25686 | 211775.866 | 95.85 |
| ^1Au | 3 | 0.9658169 | 26.28121 | 211972.303 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7922996 | 21.55957 | 173889.667 | 3.48 |
| ^3Au | 2 | 0.9411402 | 25.60973 | 206556.399 | 98.65 |
| ^3Au | 3 | 0.9637703 | 26.22552 | 211523.132 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5884543999
2 ^1Ag -198.5791547838
3 ^1Ag -198.2831831218
1 ^3Ag -198.3469365319
2 ^3Ag -198.2880834875
3 ^3Ag -198.2363505265
1 ^1B3u -199.0356257313
2 ^1B3u -198.3770479221
3 ^1B3u -198.2597446490
1 ^3B3u -199.0901990670
2 ^3B3u -198.4030310699
3 ^3B3u -198.2857327767
1 ^1B2u -199.0356257313
2 ^1B2u -198.3770479221
3 ^1B2u -198.2597446490
1 ^3B2u -199.0901990670
2 ^3B2u -198.4030310699
3 ^3B2u -198.2857327767
1 ^1B1g -198.5884541681
2 ^1B1g -198.2020142266
3 ^1B1g -198.1978650539
1 ^3B1g -198.6078285419
2 ^3B1g -198.2363518863
3 ^3B1g -198.2030533499
1 ^1B1u -198.6371664052
2 ^1B1u -198.3363690381
3 ^1B1u -198.2523955044
1 ^3B1u -198.8889380660
2 ^3B1u -198.5089917894
3 ^3B1u -198.5063899940
1 ^1B2g -198.8534063465
2 ^1B2g -198.4639735372
3 ^1B2g -198.2719424517
1 ^3B2g -198.8891554384
2 ^3B2g -198.4856967800
3 ^3B2g -198.3264002282
1 ^1B3g -198.8534063465
2 ^1B3g -198.4639735372
3 ^1B3g -198.2719424517
1 ^3B3g -198.8891554384
2 ^3B3g -198.4856967800
3 ^3B3g -198.3264002282
1 ^1Au -198.5125341124
2 ^1Au -198.3363696088
3 ^1Au -198.3354745788
1 ^3Au -198.5089918363
2 ^3Au -198.3601512504
3 ^3Au -198.3375211487
Total SCF energy: -198.7550796251
Total RSTAR energy: -199.3012914626
Total CC3 energy: -199.3170001916
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5558279 | 15.12485 | 121990.128 | 0.23 |
| ^1Ag | 2 | 0.5725638 | 15.58025 | 125663.234 | 0.96 |
| ^1Ag | 3 | 0.9701251 | 26.39845 | 212917.839 | 67.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9515393 | 25.89270 | 208838.735 | 98.06 |
| ^3Ag | 2 | 1.0129183 | 27.56291 | 222309.861 | 98.90 |
| ^3Ag | 3 | 1.0650518 | 28.98153 | 233751.842 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 |
| ^1B3u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 |
| ^1B3u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 |
| ^3B3u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 |
| ^3B3u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 |
| ^1B2u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 |
| ^1B2u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 |
| ^3B2u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 |
| ^3B2u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5558278 | 15.12484 | 121990.091 | 0.12 |
| ^1B1g | 2 | 1.0648153 | 28.97510 | 233699.939 | 9.65 |
| ^1B1g | 3 | 1.0995253 | 29.91960 | 241317.898 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5301895 | 14.42719 | 116363.152 | 0.44 |
| ^3B1g | 2 | 1.0018704 | 27.26228 | 219885.139 | 7.51 |
| ^3B1g | 3 | 1.0650502 | 28.98149 | 233751.488 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6569584 | 17.87675 | 144185.701 | 95.10 |
| ^1B1u | 2 | 0.9536719 | 25.95073 | 209306.790 | 55.52 |
| ^1B1u | 3 | 0.9788433 | 26.63568 | 214831.265 | 49.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4141740 | 11.27025 | 90900.695 | 99.33 |
| ^3B1u | 2 | 0.6516442 | 17.73214 | 143019.378 | 0.98 |
| ^3B1u | 3 | 0.6550094 | 17.82371 | 143757.936 | 1.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 |
| ^1B2g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 |
| ^1B2g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 |
| ^3B2g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 |
| ^3B2g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 |
| ^1B3g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 |
| ^1B3g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 |
| ^3B3g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 |
| ^3B3g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6476595 | 17.62371 | 142144.831 | 0.23 |
| ^1Au | 2 | 0.9536717 | 25.95073 | 209306.746 | 55.47 |
| ^1Au | 3 | 0.9651366 | 26.26270 | 211823.006 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6516443 | 17.73214 | 143019.395 | 0.99 |
| ^3Au | 2 | 0.8803100 | 23.95445 | 193205.709 | 9.71 |
| ^3Au | 3 | 0.9407510 | 25.59914 | 206470.983 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.7611722641
2 ^1Ag -198.7444363627
3 ^1Ag -198.3468751267
1 ^3Ag -198.3654608937
2 ^3Ag -198.3040819272
3 ^3Ag -198.2519484222
1 ^1B3u -199.0528309810
2 ^1B3u -198.3955824151
3 ^1B3u -198.2809281753
1 ^3B3u -199.1061553845
2 ^3B3u -198.4210184920
3 ^3B3u -198.3099316431
1 ^1B2u -199.0528309810
2 ^1B2u -198.3955824151
3 ^1B2u -198.2809281753
1 ^3B2u -199.1061553845
2 ^3B2u -198.4210184920
3 ^3B2u -198.3099316431
1 ^1B1g -198.7611724364
2 ^1B1g -198.2521849133
3 ^1B1g -198.2174749375
1 ^3B1g -198.7868106541
2 ^3B1g -198.3151297711
3 ^3B1g -198.2519500360
1 ^1B1u -198.6600417921
2 ^1B1u -198.3633282789
3 ^1B1u -198.3381569180
1 ^3B1u -198.9028261482
2 ^3B1u -198.6653559495
3 ^3B1u -198.6619908348
1 ^1B2g -198.8775893738
2 ^1B2g -198.4800929820
3 ^1B2g -198.4194392175
1 ^3B2g -198.9089074940
2 ^3B2g -198.5032406569
3 ^3B2g -198.4897447948
1 ^1B3g -198.8775893738
2 ^1B3g -198.4800929820
3 ^1B3g -198.4194392175
1 ^3B3g -198.9089074940
2 ^3B3g -198.5032406569
3 ^3B3g -198.4897447948
1 ^1Au -198.6693406797
2 ^1Au -198.3633284791
3 ^1Au -198.3518635538
1 ^3Au -198.6653558744
2 ^3Au -198.4366902020
3 ^3Au -198.3762491641
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24999.609 4910.900
Date and time (Linux) : Wed Oct 9 11:31:20 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 56 minutes 40 seconds
Total wall time used in DALTON: 1 hour 21 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 11:31:20 2019
Host name : nazare077.cluster
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